Molecule SMILES: CC1(C)CC2CCC1C2
Rotational constants A, B, C (GHz): 2.53121, 1.56467, 1.42326
Dipole moment mu (Debye): 0.0743
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3561
Electronic spatial extent r2 (Bohr^2): 1109.5413
Zero-point vibrational energy (Hartree): 0.232304
Internal energy at 0 K (Hartree): -352.389348
Internal energy at 298.15 K (Hartree): -352.381043
Enthalpy at 298.15 K (Hartree): -352.380099
Free energy at 298.15 K (Hartree): -352.421334
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -2361.963956288
Atomization energy at 298.15 K (kcal/mol): -2378.9719602241
Atomization enthalpy at 298.15 K (kcal/mol): -2393.198844272
Atomization free energy at 298.15 K (kcal/mol): -2192.9236993411