Molecule SMILES: CC12NC1COC2C=O
Rotational constants A, B, C (GHz): 2.47027, 1.62209, 1.18582
Dipole moment mu (Debye): 3.778
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1071.0498
Zero-point vibrational energy (Hartree): 0.146884
Internal energy at 0 K (Hartree): -439.072546
Internal energy at 298.15 K (Hartree): -439.064061
Enthalpy at 298.15 K (Hartree): -439.063117
Free energy at 298.15 K (Hartree): -439.105913
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1742.239832942
Atomization energy at 298.15 K (kcal/mol): -1752.913133523
Atomization enthalpy at 298.15 K (kcal/mol): -1762.989045536
Atomization free energy at 298.15 K (kcal/mol): -1620.044377863