Molecule SMILES: N=C1OC=CO1
Rotational constants A, B, C (GHz): 9.19863, 4.12641, 2.84857
Dipole moment mu (Debye): 3.6351
Isotropic polarizability alpha (Bohr^3): 40.77
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 424.2581
Zero-point vibrational energy (Hartree): 0.062567
Internal energy at 0 K (Hartree): -321.236907
Internal energy at 298.15 K (Hartree): -321.232405
Enthalpy at 298.15 K (Hartree): -321.231461
Free energy at 298.15 K (Hartree): -321.264644
Heat capacity at 298.15 K (cal/mol K): 16.38
Atomization energy at 0 K (kcal/mol): -930.440852277
Atomization energy at 298.15 K (kcal/mol): -935.614663982
Atomization enthalpy at 298.15 K (kcal/mol): -940.355494477
Atomization free energy at 298.15 K (kcal/mol): -872.206762059