Molecule SMILES: O=C1C2CC1C1(CN1)C2
Rotational constants A, B, C (GHz): 3.0319, 1.4996, 1.33402
Dipole moment mu (Debye): 3.2468
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1014.5671
Zero-point vibrational energy (Hartree): 0.149673
Internal energy at 0 K (Hartree): -401.922644
Internal energy at 298.15 K (Hartree): -401.915492
Enthalpy at 298.15 K (Hartree): -401.914548
Free energy at 298.15 K (Hartree): -401.954156
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1784.8508315871
Atomization energy at 298.15 K (kcal/mol): -1796.361229174
Atomization enthalpy at 298.15 K (kcal/mol): -1806.437141187
Atomization free energy at 298.15 K (kcal/mol): -1661.7473709851