Molecule SMILES: O=C1CC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.68324, 1.7694, 1.52721
Dipole moment mu (Debye): 3.8884
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 868.2935
Zero-point vibrational energy (Hartree): 0.126711
Internal energy at 0 K (Hartree): -400.704886
Internal energy at 298.15 K (Hartree): -400.698863
Enthalpy at 298.15 K (Hartree): -400.697919
Free energy at 298.15 K (Hartree): -400.735223
Heat capacity at 298.15 K (cal/mol K): 25.112
Atomization energy at 0 K (kcal/mol): -1648.5483466791
Atomization energy at 298.15 K (kcal/mol): -1658.9900964391
Atomization enthalpy at 298.15 K (kcal/mol): -1667.880016442
Atomization free energy at 298.15 K (kcal/mol): -1538.0785247741