Molecule SMILES: c1c(non1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.7894, 1.25216, 1.03007
Dipole moment mu (Debye): 3.2654
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1114.355
Zero-point vibrational energy (Hartree): 0.112209
Internal energy at 0 K (Hartree): -453.8853
Internal energy at 298.15 K (Hartree): -453.877718
Enthalpy at 298.15 K (Hartree): -453.876774
Free energy at 298.15 K (Hartree): -453.918011
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1476.479731298
Atomization energy at 298.15 K (kcal/mol): -1485.0533867651
Atomization enthalpy at 298.15 K (kcal/mol): -1493.3503107631
Atomization free energy at 298.15 K (kcal/mol): -1373.6209660541