Molecule SMILES: CC1C(=NO)C2CC12O
Rotational constants A, B, C (GHz): 2.901, 1.24006, 1.04592
Dipole moment mu (Debye): 1.9154
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1184.0531
Zero-point vibrational energy (Hartree): 0.145342
Internal energy at 0 K (Hartree): -439.009866
Internal energy at 298.15 K (Hartree): -439.000712
Enthalpy at 298.15 K (Hartree): -438.999767
Free energy at 298.15 K (Hartree): -439.043342
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1702.907568822
Atomization energy at 298.15 K (kcal/mol): -1713.161065882
Atomization enthalpy at 298.15 K (kcal/mol): -1723.236350386
Atomization free energy at 298.15 K (kcal/mol): -1580.780512224