Molecule SMILES: CC12CC1CC2=NO
Rotational constants A, B, C (GHz): 3.65889, 1.65619, 1.29229
Dipole moment mu (Debye): 1.1696
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 968.3299
Zero-point vibrational energy (Hartree): 0.141188
Internal energy at 0 K (Hartree): -363.797894
Internal energy at 298.15 K (Hartree): -363.789997
Enthalpy at 298.15 K (Hartree): -363.789053
Free energy at 298.15 K (Hartree): -363.829814
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1610.4171347851
Atomization energy at 298.15 K (kcal/mol): -1620.5708579141
Atomization enthalpy at 298.15 K (kcal/mol): -1630.054401431
Atomization free energy at 298.15 K (kcal/mol): -1496.6968162601