Molecule SMILES: CC1OCC1=NO
Rotational constants A, B, C (GHz): 4.97998, 1.98261, 1.52483
Dipole moment mu (Debye): 1.103
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 788.5191
Zero-point vibrational energy (Hartree): 0.111826
Internal energy at 0 K (Hartree): -361.648305
Internal energy at 298.15 K (Hartree): -361.641082
Enthalpy at 298.15 K (Hartree): -361.640138
Free energy at 298.15 K (Hartree): -361.679561
Heat capacity at 298.15 K (cal/mol K): 25.694
Atomization energy at 0 K (kcal/mol): -1284.0635090831
Atomization energy at 298.15 K (kcal/mol): -1291.973260028
Atomization enthalpy at 298.15 K (kcal/mol): -1299.678443039
Atomization free energy at 298.15 K (kcal/mol): -1192.168581087