Molecule SMILES: CC1N=COC1CC=O
Rotational constants A, B, C (GHz): 3.1185, 1.0738, 0.85337
Dipole moment mu (Debye): 1.3156
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1325.3264
Zero-point vibrational energy (Hartree): 0.146949
Internal energy at 0 K (Hartree): -439.109623
Internal energy at 298.15 K (Hartree): -439.100705
Enthalpy at 298.15 K (Hartree): -439.099761
Free energy at 298.15 K (Hartree): -439.14495
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1765.505984135
Atomization energy at 298.15 K (kcal/mol): -1775.907573319
Atomization enthalpy at 298.15 K (kcal/mol): -1785.983485332
Atomization free energy at 298.15 K (kcal/mol): -1644.540446696