Molecule SMILES: OC12C3NC1C3C2C=O
Rotational constants A, B, C (GHz): 2.99334, 1.54717, 1.30976
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 982.8033
Zero-point vibrational energy (Hartree): 0.123486
Internal energy at 0 K (Hartree): -437.790507
Internal energy at 298.15 K (Hartree): -437.782939
Enthalpy at 298.15 K (Hartree): -437.781995
Free energy at 298.15 K (Hartree): -437.822818
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1565.600442005
Atomization energy at 298.15 K (kcal/mol): -1575.0720628511
Atomization enthalpy at 298.15 K (kcal/mol): -1583.961982854
Atomization free energy at 298.15 K (kcal/mol): -1456.113299194