Molecule SMILES: CC1=NC2C(O1)C2C=O
Rotational constants A, B, C (GHz): 3.05365, 1.26728, 1.12496
Dipole moment mu (Debye): 3.1887
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1120.2367
Zero-point vibrational energy (Hartree): 0.123617
Internal energy at 0 K (Hartree): -437.896401
Internal energy at 298.15 K (Hartree): -437.888365
Enthalpy at 298.15 K (Hartree): -437.887421
Free energy at 298.15 K (Hartree): -437.929485
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1632.0498800511
Atomization energy at 298.15 K (kcal/mol): -1641.2278266851
Atomization enthalpy at 298.15 K (kcal/mol): -1650.117746688
Atomization free energy at 298.15 K (kcal/mol): -1523.047801697