Molecule SMILES: OC1(CC#N)C2CC1C2
Rotational constants A, B, C (GHz): 3.27105, 1.24601, 1.12266
Dipole moment mu (Debye): 4.4988
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1129.0723
Zero-point vibrational energy (Hartree): 0.147768
Internal energy at 0 K (Hartree): -401.906377
Internal energy at 298.15 K (Hartree): -401.898116
Enthalpy at 298.15 K (Hartree): -401.897172
Free energy at 298.15 K (Hartree): -401.939676
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1774.643142684
Atomization energy at 298.15 K (kcal/mol): -1785.4576327901
Atomization enthalpy at 298.15 K (kcal/mol): -1795.533544803
Atomization free energy at 298.15 K (kcal/mol): -1652.661040665