Molecule SMILES: CC1CC(CO1)=NO
Rotational constants A, B, C (GHz): 4.23183, 1.38007, 1.25194
Dipole moment mu (Debye): 1.0211
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1010.7891
Zero-point vibrational energy (Hartree): 0.141572
Internal energy at 0 K (Hartree): -400.967338
Internal energy at 298.15 K (Hartree): -400.959355
Enthalpy at 298.15 K (Hartree): -400.95841
Free energy at 298.15 K (Hartree): -400.999772
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1580.0689170181
Atomization energy at 298.15 K (kcal/mol): -1590.1680468641
Atomization enthalpy at 298.15 K (kcal/mol): -1599.650962872
Atomization free energy at 298.15 K (kcal/mol): -1466.4151144471