Molecule SMILES: CC1CC(=NO)C2CC12
Rotational constants A, B, C (GHz): 2.90793, 1.23902, 0.95535
Dipole moment mu (Debye): 1.1471
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1264.9247
Zero-point vibrational energy (Hartree): 0.171393
Internal energy at 0 K (Hartree): -403.118269
Internal energy at 298.15 K (Hartree): -403.10973
Enthalpy at 298.15 K (Hartree): -403.108786
Free energy at 298.15 K (Hartree): -403.151194
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1907.264659798
Atomization energy at 298.15 K (kcal/mol): -1919.6818078901
Atomization enthalpy at 298.15 K (kcal/mol): -1930.943711913
Atomization free energy at 298.15 K (kcal/mol): -1771.676907641