Molecule SMILES: CC1N2C=NCC12C=O
Rotational constants A, B, C (GHz): 2.6591, 1.5234, 1.2496
Dipole moment mu (Debye): 3.2911
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1045.5452
Zero-point vibrational energy (Hartree): 0.135893
Internal energy at 0 K (Hartree): -418.001183
Internal energy at 298.15 K (Hartree): -417.993138
Enthalpy at 298.15 K (Hartree): -417.992193
Free energy at 298.15 K (Hartree): -418.033778
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1685.530589594
Atomization energy at 298.15 K (kcal/mol): -1695.591441391
Atomization enthalpy at 298.15 K (kcal/mol): -1705.07372989
Atomization free energy at 298.15 K (kcal/mol): -1569.484095206