Molecule SMILES: CC1=NOC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.91442, 0.94368, 0.86433
Dipole moment mu (Debye): 3.41
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1330.8142
Zero-point vibrational energy (Hartree): 0.123865
Internal energy at 0 K (Hartree): -437.863047
Internal energy at 298.15 K (Hartree): -437.854973
Enthalpy at 298.15 K (Hartree): -437.854029
Free energy at 298.15 K (Hartree): -437.896467
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1611.119944865
Atomization energy at 298.15 K (kcal/mol): -1620.274046157
Atomization enthalpy at 298.15 K (kcal/mol): -1629.16396616
Atomization free energy at 298.15 K (kcal/mol): -1502.328709535