Molecule SMILES: CC1C2CC1C(C2)=NO
Rotational constants A, B, C (GHz): 3.80596, 1.08115, 1.03064
Dipole moment mu (Debye): 1.2416
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1248.2894
Zero-point vibrational energy (Hartree): 0.171941
Internal energy at 0 K (Hartree): -403.102074
Internal energy at 298.15 K (Hartree): -403.093902
Enthalpy at 298.15 K (Hartree): -403.092958
Free energy at 298.15 K (Hartree): -403.134475
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1897.1021515431
Atomization energy at 298.15 K (kcal/mol): -1909.7495954381
Atomization enthalpy at 298.15 K (kcal/mol): -1921.011499461
Atomization free energy at 298.15 K (kcal/mol): -1761.1855846701