Molecule SMILES: N=CN1CC=CC1=O
Rotational constants A, B, C (GHz): 3.85728, 1.98661, 1.32209
Dipole moment mu (Debye): 5.7733
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 870.5936
Zero-point vibrational energy (Hartree): 0.108549
Internal energy at 0 K (Hartree): -378.761055
Internal energy at 298.15 K (Hartree): -378.754074
Enthalpy at 298.15 K (Hartree): -378.75313
Free energy at 298.15 K (Hartree): -378.792578
Heat capacity at 298.15 K (cal/mol K): 25.23
Atomization energy at 0 K (kcal/mol): -1439.038779304
Atomization energy at 298.15 K (kcal/mol): -1447.101014936
Atomization enthalpy at 298.15 K (kcal/mol): -1454.805570438
Atomization free energy at 298.15 K (kcal/mol): -1344.817675445