Molecule SMILES: CC1CN2CC(=NO)C12
Rotational constants A, B, C (GHz): 2.78234, 1.31277, 1.03902
Dipole moment mu (Debye): 1.2262
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1194.0591
Zero-point vibrational energy (Hartree): 0.158803
Internal energy at 0 K (Hartree): -419.117614
Internal energy at 298.15 K (Hartree): -419.108989
Enthalpy at 298.15 K (Hartree): -419.108045
Free energy at 298.15 K (Hartree): -419.151229
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1758.249470059
Atomization energy at 298.15 K (kcal/mol): -1769.7234721241
Atomization enthalpy at 298.15 K (kcal/mol): -1780.392380142
Atomization free energy at 298.15 K (kcal/mol): -1629.472073079