Molecule SMILES: CC12CC1CC(C2)=NO
Rotational constants A, B, C (GHz): 3.90863, 1.06782, 0.95355
Dipole moment mu (Debye): 0.8776
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1287.1661
Zero-point vibrational energy (Hartree): 0.170872
Internal energy at 0 K (Hartree): -403.120489
Internal energy at 298.15 K (Hartree): -403.111877
Enthalpy at 298.15 K (Hartree): -403.110933
Free energy at 298.15 K (Hartree): -403.153418
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1908.6577297781
Atomization energy at 298.15 K (kcal/mol): -1921.0290697131
Atomization enthalpy at 298.15 K (kcal/mol): -1932.290973736
Atomization free energy at 298.15 K (kcal/mol): -1773.0724876571