Molecule SMILES: OCC1CC(C1)=NO
Rotational constants A, B, C (GHz): 6.68866, 0.96283, 0.89045
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1259.3462
Zero-point vibrational energy (Hartree): 0.140452
Internal energy at 0 K (Hartree): -400.938864
Internal energy at 298.15 K (Hartree): -400.930222
Enthalpy at 298.15 K (Hartree): -400.929278
Free energy at 298.15 K (Hartree): -400.973415
Heat capacity at 298.15 K (cal/mol K): 31.014
Atomization energy at 0 K (kcal/mol): -1562.2012257521
Atomization energy at 298.15 K (kcal/mol): -1571.8868271671
Atomization enthalpy at 298.15 K (kcal/mol): -1581.370370684
Atomization free energy at 298.15 K (kcal/mol): -1449.875859734