Molecule SMILES: CC1CC(=NO)C11CC1
Rotational constants A, B, C (GHz): 2.40929, 1.31927, 0.95958
Dipole moment mu (Debye): 1.0138
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1279.2583
Zero-point vibrational energy (Hartree): 0.169278
Internal energy at 0 K (Hartree): -403.089371
Internal energy at 298.15 K (Hartree): -403.080077
Enthalpy at 298.15 K (Hartree): -403.079133
Free energy at 298.15 K (Hartree): -403.123589
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1889.1309047161
Atomization energy at 298.15 K (kcal/mol): -1901.0742835131
Atomization enthalpy at 298.15 K (kcal/mol): -1912.336187536
Atomization free energy at 298.15 K (kcal/mol): -1754.354521696