Molecule SMILES: NC1=C(ON=C1)C1CO1
Rotational constants A, B, C (GHz): 3.13292, 1.42281, 1.04274
Dipole moment mu (Debye): 3.1372
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1092.1384
Zero-point vibrational energy (Hartree): 0.113473
Internal energy at 0 K (Hartree): -453.904035
Internal energy at 298.15 K (Hartree): -453.896354
Enthalpy at 298.15 K (Hartree): -453.89541
Free energy at 298.15 K (Hartree): -453.936725
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1488.236112413
Atomization energy at 298.15 K (kcal/mol): -1496.747644489
Atomization enthalpy at 298.15 K (kcal/mol): -1505.044568487
Atomization free energy at 298.15 K (kcal/mol): -1385.36416948