Molecule SMILES: C1CC(O1)C1=CC=NO1
Rotational constants A, B, C (GHz): 4.73352, 1.09283, 1.02262
Dipole moment mu (Debye): 3.0472
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1174.0539
Zero-point vibrational energy (Hartree): 0.125757
Internal energy at 0 K (Hartree): -437.856163
Internal energy at 298.15 K (Hartree): -437.848764
Enthalpy at 298.15 K (Hartree): -437.84782
Free energy at 298.15 K (Hartree): -437.889316
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1606.8001729091
Atomization energy at 298.15 K (kcal/mol): -1616.3778427761
Atomization enthalpy at 298.15 K (kcal/mol): -1625.267762779
Atomization free energy at 298.15 K (kcal/mol): -1497.8413926761