Molecule SMILES: OC1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.9116, 1.41643, 1.23774
Dipole moment mu (Debye): 2.3161
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 964.5639
Zero-point vibrational energy (Hartree): 0.129755
Internal energy at 0 K (Hartree): -383.721063
Internal energy at 298.15 K (Hartree): -383.713526
Enthalpy at 298.15 K (Hartree): -383.712582
Free energy at 298.15 K (Hartree): -383.752898
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1574.4759293011
Atomization energy at 298.15 K (kcal/mol): -1583.967002926
Atomization enthalpy at 298.15 K (kcal/mol): -1592.857550438
Atomization free energy at 298.15 K (kcal/mol): -1467.439836644