Molecule SMILES: CC1C2NC2CN1C=O
Rotational constants A, B, C (GHz): 2.72235, 1.47133, 1.07079
Dipole moment mu (Debye): 5.0963
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1138.5638
Zero-point vibrational energy (Hartree): 0.16099
Internal energy at 0 K (Hartree): -419.218338
Internal energy at 298.15 K (Hartree): -419.210078
Enthalpy at 298.15 K (Hartree): -419.209134
Free energy at 298.15 K (Hartree): -419.25158
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1821.4546865751
Atomization energy at 298.15 K (kcal/mol): -1833.1577294251
Atomization enthalpy at 298.15 K (kcal/mol): -1843.826637443
Atomization free energy at 298.15 K (kcal/mol): -1692.443228738