Molecule SMILES: NC1=NC2CC2C1=O
Rotational constants A, B, C (GHz): 3.51733, 2.28737, 1.54096
Dipole moment mu (Debye): 0.6853
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 795.159
Zero-point vibrational energy (Hartree): 0.108919
Internal energy at 0 K (Hartree): -378.744876
Internal energy at 298.15 K (Hartree): -378.73824
Enthalpy at 298.15 K (Hartree): -378.737296
Free energy at 298.15 K (Hartree): -378.775344
Heat capacity at 298.15 K (cal/mol K): 25.936
Atomization energy at 0 K (kcal/mol): -1428.886311193
Atomization energy at 298.15 K (kcal/mol): -1437.16503743
Atomization enthalpy at 298.15 K (kcal/mol): -1444.869592932
Atomization free energy at 298.15 K (kcal/mol): -1334.003185339