Molecule SMILES: CC1C2C=C(C)CC12O
Rotational constants A, B, C (GHz): 2.41456, 1.39767, 1.16435
Dipole moment mu (Debye): 1.4704
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1189.3272
Zero-point vibrational energy (Hartree): 0.181416
Internal energy at 0 K (Hartree): -387.095869
Internal energy at 298.15 K (Hartree): -387.086636
Enthalpy at 298.15 K (Hartree): -387.085692
Free energy at 298.15 K (Hartree): -387.129102
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -2041.8126295421
Atomization energy at 298.15 K (kcal/mol): -2054.6834666411
Atomization enthalpy at 298.15 K (kcal/mol): -2066.538366669
Atomization free energy at 298.15 K (kcal/mol): -1900.0407761901