Molecule SMILES: NC1=NC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.78256, 1.65474, 1.16691
Dipole moment mu (Debye): 0.994
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1045.122
Zero-point vibrational energy (Hartree): 0.137861
Internal energy at 0 K (Hartree): -418.033112
Internal energy at 298.15 K (Hartree): -418.02547
Enthalpy at 298.15 K (Hartree): -418.024526
Free energy at 298.15 K (Hartree): -418.06508
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1705.566324455
Atomization energy at 298.15 K (kcal/mol): -1715.880062379
Atomization enthalpy at 298.15 K (kcal/mol): -1725.362978387
Atomization free energy at 298.15 K (kcal/mol): -1589.126381924