Molecule SMILES: CC(C)CC1C(C)C1C
Rotational constants A, B, C (GHz): 2.50614, 0.92919, 0.79781
Dipole moment mu (Debye): 0.1095
Isotropic polarizability alpha (Bohr^3): 96.37
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1641.5851
Zero-point vibrational energy (Hartree): 0.250197
Internal energy at 0 K (Hartree): -353.55924
Internal energy at 298.15 K (Hartree): -353.547714
Enthalpy at 298.15 K (Hartree): -353.54677
Free energy at 298.15 K (Hartree): -353.595936
Heat capacity at 298.15 K (cal/mol K): 42.75
Atomization energy at 0 K (kcal/mol): -2468.230095402
Atomization energy at 298.15 K (kcal/mol): -2484.9939983371
Atomization enthalpy at 298.15 K (kcal/mol): -2500.406874395
Atomization free energy at 298.15 K (kcal/mol): -2288.7744440731