Molecule SMILES: CC1CC1(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.6477, 1.07347, 0.91949
Dipole moment mu (Debye): 0.4895
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1400.3042
Zero-point vibrational energy (Hartree): 0.190918
Internal energy at 0 K (Hartree): -404.308093
Internal energy at 298.15 K (Hartree): -404.297297
Enthalpy at 298.15 K (Hartree): -404.296353
Free energy at 298.15 K (Hartree): -404.343959
Heat capacity at 298.15 K (cal/mol K): 39.622
Atomization energy at 0 K (kcal/mol): -2026.0383083001
Atomization energy at 298.15 K (kcal/mol): -2038.8162740671
Atomization enthalpy at 298.15 K (kcal/mol): -2051.2641701
Atomization free energy at 298.15 K (kcal/mol): -1878.9250983401