Molecule SMILES: CC1OC11C2CC2C1=O
Rotational constants A, B, C (GHz): 2.65698, 1.53258, 1.13981
Dipole moment mu (Debye): 4.0129
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1095.0418
Zero-point vibrational energy (Hartree): 0.134424
Internal energy at 0 K (Hartree): -421.794306
Internal energy at 298.15 K (Hartree): -421.786158
Enthalpy at 298.15 K (Hartree): -421.785213
Free energy at 298.15 K (Hartree): -421.827058
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1716.5885200401
Atomization energy at 298.15 K (kcal/mol): -1726.585365919
Atomization enthalpy at 298.15 K (kcal/mol): -1736.067654418
Atomization free energy at 298.15 K (kcal/mol): -1601.0007347311