Molecule SMILES: CC1C2CC(=NO)C12
Rotational constants A, B, C (GHz): 4.09454, 1.43086, 1.34692
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 980.4545
Zero-point vibrational energy (Hartree): 0.14159
Internal energy at 0 K (Hartree): -363.792876
Internal energy at 298.15 K (Hartree): -363.785131
Enthalpy at 298.15 K (Hartree): -363.784187
Free energy at 298.15 K (Hartree): -363.824764
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1607.268294623
Atomization energy at 298.15 K (kcal/mol): -1617.51739912
Atomization enthalpy at 298.15 K (kcal/mol): -1627.000942637
Atomization free energy at 298.15 K (kcal/mol): -1493.5278958101