Molecule SMILES: CCN=c1ocno1
Rotational constants A, B, C (GHz): 7.18128, 1.17924, 1.04632
Dipole moment mu (Debye): 1.2227
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1094.8948
Zero-point vibrational energy (Hartree): 0.106576
Internal energy at 0 K (Hartree): -415.838543
Internal energy at 298.15 K (Hartree): -415.831096
Enthalpy at 298.15 K (Hartree): -415.830152
Free energy at 298.15 K (Hartree): -415.871956
Heat capacity at 298.15 K (cal/mol K): 25.817
Atomization energy at 0 K (kcal/mol): -1350.9873439331
Atomization energy at 298.15 K (kcal/mol): -1358.756532862
Atomization enthalpy at 298.15 K (kcal/mol): -1366.461088364
Atomization free energy at 298.15 K (kcal/mol): -1257.696208412