Molecule SMILES: CC1C2NC=NC12C=O
Rotational constants A, B, C (GHz): 2.62039, 1.54886, 1.28278
Dipole moment mu (Debye): 4.104
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1033.9147
Zero-point vibrational energy (Hartree): 0.135947
Internal energy at 0 K (Hartree): -418.017501
Internal energy at 298.15 K (Hartree): -418.009201
Enthalpy at 298.15 K (Hartree): -418.008257
Free energy at 298.15 K (Hartree): -418.05028
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1695.770281456
Atomization energy at 298.15 K (kcal/mol): -1705.6711184581
Atomization enthalpy at 298.15 K (kcal/mol): -1715.154034466
Atomization free energy at 298.15 K (kcal/mol): -1579.839248724