Molecule SMILES: O=CC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.32753, 0.84368, 0.74545
Dipole moment mu (Debye): 2.8426
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1461.2236
Zero-point vibrational energy (Hartree): 0.148452
Internal energy at 0 K (Hartree): -401.990492
Internal energy at 298.15 K (Hartree): -401.981853
Enthalpy at 298.15 K (Hartree): -401.980909
Free energy at 298.15 K (Hartree): -402.025243
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1827.4260622191
Atomization energy at 298.15 K (kcal/mol): -1838.003353923
Atomization enthalpy at 298.15 K (kcal/mol): -1848.079265936
Atomization free energy at 298.15 K (kcal/mol): -1706.355103268