Molecule SMILES: CC12CC(C1)C(C2)=NO
Rotational constants A, B, C (GHz): 3.42014, 1.19007, 1.03229
Dipole moment mu (Debye): 1.2356
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1218.3968
Zero-point vibrational energy (Hartree): 0.171496
Internal energy at 0 K (Hartree): -403.108672
Internal energy at 298.15 K (Hartree): -403.100451
Enthalpy at 298.15 K (Hartree): -403.099507
Free energy at 298.15 K (Hartree): -403.141019
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1901.2424559251
Atomization energy at 298.15 K (kcal/mol): -1913.8591518791
Atomization enthalpy at 298.15 K (kcal/mol): -1925.121055902
Atomization free energy at 298.15 K (kcal/mol): -1765.2920035661