Molecule SMILES: CC1COCC1=NO
Rotational constants A, B, C (GHz): 2.9404, 1.8522, 1.19536
Dipole moment mu (Debye): 1.1276
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 991.4155
Zero-point vibrational energy (Hartree): 0.141808
Internal energy at 0 K (Hartree): -400.964629
Internal energy at 298.15 K (Hartree): -400.956594
Enthalpy at 298.15 K (Hartree): -400.95565
Free energy at 298.15 K (Hartree): -400.997039
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1578.3689951371
Atomization energy at 298.15 K (kcal/mol): -1588.435494515
Atomization enthalpy at 298.15 K (kcal/mol): -1597.919038032
Atomization free energy at 298.15 K (kcal/mol): -1464.70013235