Molecule SMILES: CC1C2(C)CCCC12O
Rotational constants A, B, C (GHz): 1.79029, 1.57356, 1.55034
Dipole moment mu (Debye): 1.2877
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1135.6314
Zero-point vibrational energy (Hartree): 0.205273
Internal energy at 0 K (Hartree): -388.299258
Internal energy at 298.15 K (Hartree): -388.289417
Enthalpy at 298.15 K (Hartree): -388.288473
Free energy at 298.15 K (Hartree): -388.333245
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -2169.0984376291
Atomization energy at 298.15 K (kcal/mol): -2183.3648547441
Atomization enthalpy at 298.15 K (kcal/mol): -2196.405746782
Atomization free energy at 298.15 K (kcal/mol): -2014.428764291