Molecule SMILES: OC12CN3C1CC23C=O
Rotational constants A, B, C (GHz): 2.43072, 1.73925, 1.53156
Dipole moment mu (Debye): 1.0011
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 937.8558
Zero-point vibrational energy (Hartree): 0.123087
Internal energy at 0 K (Hartree): -437.791353
Internal energy at 298.15 K (Hartree): -437.783598
Enthalpy at 298.15 K (Hartree): -437.782654
Free energy at 298.15 K (Hartree): -437.823987
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1566.1313146191
Atomization energy at 298.15 K (kcal/mol): -1575.485591282
Atomization enthalpy at 298.15 K (kcal/mol): -1584.375511285
Atomization free energy at 298.15 K (kcal/mol): -1456.846857215