Molecule SMILES: CC1=C2NC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.79822, 1.93083, 1.33819
Dipole moment mu (Debye): 3.8571
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 944.1259
Zero-point vibrational energy (Hartree): 0.123665
Internal energy at 0 K (Hartree): -400.644199
Internal energy at 298.15 K (Hartree): -400.63682
Enthalpy at 298.15 K (Hartree): -400.635875
Free energy at 298.15 K (Hartree): -400.676063
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1610.4667079961
Atomization energy at 298.15 K (kcal/mol): -1620.0575555521
Atomization enthalpy at 298.15 K (kcal/mol): -1628.946848046
Atomization free energy at 298.15 K (kcal/mol): -1500.955092334