Molecule SMILES: OC1C2C1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.8472, 1.36156, 1.05154
Dipole moment mu (Debye): 2.2733
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1142.427
Zero-point vibrational energy (Hartree): 0.134947
Internal energy at 0 K (Hartree): -421.792702
Internal energy at 298.15 K (Hartree): -421.784637
Enthalpy at 298.15 K (Hartree): -421.783693
Free energy at 298.15 K (Hartree): -421.825194
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1715.5819956041
Atomization energy at 298.15 K (kcal/mol): -1725.63092473
Atomization enthalpy at 298.15 K (kcal/mol): -1735.113840738
Atomization free energy at 298.15 K (kcal/mol): -1599.8310579551