Molecule SMILES: c1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 9.20111, 4.03528, 2.80507
Dipole moment mu (Debye): 4.6537
Isotropic polarizability alpha (Bohr^3): 39.72
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 425.4583
Zero-point vibrational energy (Hartree): 0.063077
Internal energy at 0 K (Hartree): -321.276274
Internal energy at 298.15 K (Hartree): -321.271636
Enthalpy at 298.15 K (Hartree): -321.270692
Free energy at 298.15 K (Hartree): -321.3041
Heat capacity at 298.15 K (cal/mol K): 16.761
Atomization energy at 0 K (kcal/mol): -955.14399908
Atomization energy at 298.15 K (kcal/mol): -960.232469561
Atomization enthalpy at 298.15 K (kcal/mol): -964.973300056
Atomization free energy at 298.15 K (kcal/mol): -896.965757163