Molecule SMILES: CC1C2N=COCC12O
Rotational constants A, B, C (GHz): 2.24795, 1.72763, 1.4645
Dipole moment mu (Debye): 1.3304
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 994.7333
Zero-point vibrational energy (Hartree): 0.147986
Internal energy at 0 K (Hartree): -439.076439
Internal energy at 298.15 K (Hartree): -439.068038
Enthalpy at 298.15 K (Hartree): -439.067094
Free energy at 298.15 K (Hartree): -439.109159
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1744.682725479
Atomization energy at 298.15 K (kcal/mol): -1755.408736816
Atomization enthalpy at 298.15 K (kcal/mol): -1765.484648829
Atomization free energy at 298.15 K (kcal/mol): -1622.081272077