Molecule SMILES: CC12CC(OC1)C2=NO
Rotational constants A, B, C (GHz): 2.46708, 1.52593, 1.19448
Dipole moment mu (Debye): 1.7226
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1093.3672
Zero-point vibrational energy (Hartree): 0.147168
Internal energy at 0 K (Hartree): -439.012722
Internal energy at 298.15 K (Hartree): -439.004468
Enthalpy at 298.15 K (Hartree): -439.003523
Free energy at 298.15 K (Hartree): -439.045277
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1704.6997345261
Atomization energy at 298.15 K (kcal/mol): -1715.517989686
Atomization enthalpy at 298.15 K (kcal/mol): -1725.59327419
Atomization free energy at 298.15 K (kcal/mol): -1581.994742139