Molecule SMILES: OC12C3CC1NC23C=O
Rotational constants A, B, C (GHz): 2.72668, 1.52765, 1.26548
Dipole moment mu (Debye): 5.2654
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1018.2692
Zero-point vibrational energy (Hartree): 0.123955
Internal energy at 0 K (Hartree): -437.816909
Internal energy at 298.15 K (Hartree): -437.809276
Enthalpy at 298.15 K (Hartree): -437.808332
Free energy at 298.15 K (Hartree): -437.848998
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1582.1679346231
Atomization energy at 298.15 K (kcal/mol): -1591.5987673841
Atomization enthalpy at 298.15 K (kcal/mol): -1600.488687387
Atomization free energy at 298.15 K (kcal/mol): -1472.541484814