Molecule SMILES: CC1CC(=NO)C11CO1
Rotational constants A, B, C (GHz): 2.51625, 1.30497, 0.9473
Dipole moment mu (Debye): 1.9388
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1251.2998
Zero-point vibrational energy (Hartree): 0.145356
Internal energy at 0 K (Hartree): -439.010268
Internal energy at 298.15 K (Hartree): -439.001286
Enthalpy at 298.15 K (Hartree): -439.000342
Free energy at 298.15 K (Hartree): -439.044148
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1703.15982744
Atomization energy at 298.15 K (kcal/mol): -1713.521256048
Atomization enthalpy at 298.15 K (kcal/mol): -1723.597168061
Atomization free energy at 298.15 K (kcal/mol): -1581.2862844781