Molecule SMILES: CC1C(C)C(=NO)C1C
Rotational constants A, B, C (GHz): 2.057, 1.4586, 0.98606
Dipole moment mu (Debye): 0.844
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1292.2048
Zero-point vibrational energy (Hartree): 0.19202
Internal energy at 0 K (Hartree): -404.30824
Internal energy at 298.15 K (Hartree): -404.297952
Enthalpy at 298.15 K (Hartree): -404.297008
Free energy at 298.15 K (Hartree): -404.343207
Heat capacity at 298.15 K (cal/mol K): 38.469
Atomization energy at 0 K (kcal/mol): -2026.1305521231
Atomization energy at 298.15 K (kcal/mol): -2039.2272924621
Atomization enthalpy at 298.15 K (kcal/mol): -2051.675188495
Atomization free energy at 298.15 K (kcal/mol): -1878.4532115721