Molecule SMILES: N=C1NC=CCN1C=O
Rotational constants A, B, C (GHz): 2.80002, 1.55836, 1.10606
Dipole moment mu (Debye): 5.6303
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1069.1466
Zero-point vibrational energy (Hartree): 0.125952
Internal energy at 0 K (Hartree): -434.099258
Internal energy at 298.15 K (Hartree): -434.091216
Enthalpy at 298.15 K (Hartree): -434.090272
Free energy at 298.15 K (Hartree): -434.132347
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1598.469363425
Atomization energy at 298.15 K (kcal/mol): -1607.642917496
Atomization enthalpy at 298.15 K (kcal/mol): -1616.532837499
Atomization free energy at 298.15 K (kcal/mol): -1489.11023245