Molecule SMILES: OCC1(O)CC(C1)=NO
Rotational constants A, B, C (GHz): 3.61257, 0.89712, 0.85654
Dipole moment mu (Debye): 2.6119
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1382.0611
Zero-point vibrational energy (Hartree): 0.144918
Internal energy at 0 K (Hartree): -476.16135
Internal energy at 298.15 K (Hartree): -476.151886
Enthalpy at 298.15 K (Hartree): -476.150942
Free energy at 298.15 K (Hartree): -476.195716
Heat capacity at 298.15 K (cal/mol K): 35.438
Atomization energy at 0 K (kcal/mol): -1661.2892894151
Atomization energy at 298.15 K (kcal/mol): -1671.347631176
Atomization enthalpy at 298.15 K (kcal/mol): -1681.423543189
Atomization free energy at 298.15 K (kcal/mol): -1539.464692155