Molecule SMILES: CC1C2CC1C=C(C)C2
Rotational constants A, B, C (GHz): 3.4125, 1.19294, 1.12866
Dipole moment mu (Debye): 0.25
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1244.465
Zero-point vibrational energy (Hartree): 0.207417
Internal energy at 0 K (Hartree): -351.166659
Internal energy at 298.15 K (Hartree): -351.15818
Enthalpy at 298.15 K (Hartree): -351.157236
Free energy at 298.15 K (Hartree): -351.199019
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -2222.567224501
Atomization energy at 298.15 K (kcal/mol): -2237.6889363831
Atomization enthalpy at 298.15 K (kcal/mol): -2250.729828421
Atomization free energy at 298.15 K (kcal/mol): -2067.1326176921