Molecule SMILES: CN1CC2CC(=NO)C12
Rotational constants A, B, C (GHz): 3.36169, 1.12584, 0.92621
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1291.2771
Zero-point vibrational energy (Hartree): 0.158405
Internal energy at 0 K (Hartree): -419.116983
Internal energy at 298.15 K (Hartree): -419.108294
Enthalpy at 298.15 K (Hartree): -419.10735
Free energy at 298.15 K (Hartree): -419.150452
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1757.85351188
Atomization energy at 298.15 K (kcal/mol): -1769.2873533691
Atomization enthalpy at 298.15 K (kcal/mol): -1779.956261387
Atomization free energy at 298.15 K (kcal/mol): -1628.984498586