Molecule SMILES: CC1CC1C1=CC=NO1
Rotational constants A, B, C (GHz): 3.66908, 1.15356, 1.05649
Dipole moment mu (Debye): 3.0235
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1195.4982
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -401.939558
Internal energy at 298.15 K (Hartree): -401.931563
Enthalpy at 298.15 K (Hartree): -401.930619
Free energy at 298.15 K (Hartree): -401.972592
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1795.4645188131
Atomization energy at 298.15 K (kcal/mol): -1806.4459263131
Atomization enthalpy at 298.15 K (kcal/mol): -1816.521838326
Atomization free energy at 298.15 K (kcal/mol): -1673.3161269091