Molecule SMILES: N=C1CC=CCN1C=O
Rotational constants A, B, C (GHz): 2.79768, 1.47829, 1.07507
Dipole moment mu (Debye): 5.12
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1113.1198
Zero-point vibrational energy (Hartree): 0.13724
Internal energy at 0 K (Hartree): -418.038506
Internal energy at 298.15 K (Hartree): -418.030416
Enthalpy at 298.15 K (Hartree): -418.029472
Free energy at 298.15 K (Hartree): -418.071774
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1708.951108001
Atomization energy at 298.15 K (kcal/mol): -1718.9837218931
Atomization enthalpy at 298.15 K (kcal/mol): -1728.466637901
Atomization free energy at 298.15 K (kcal/mol): -1593.32692717