Molecule SMILES: O=C(C#N)C1CCC=C1
Rotational constants A, B, C (GHz): 3.35829, 1.18453, 0.99056
Dipole moment mu (Debye): 3.8486
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1183.9267
Zero-point vibrational energy (Hartree): 0.124462
Internal energy at 0 K (Hartree): -400.781144
Internal energy at 298.15 K (Hartree): -400.772828
Enthalpy at 298.15 K (Hartree): -400.771884
Free energy at 298.15 K (Hartree): -400.815415
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1696.400928001
Atomization energy at 298.15 K (kcal/mol): -1705.403799624
Atomization enthalpy at 298.15 K (kcal/mol): -1714.293719627
Atomization free energy at 298.15 K (kcal/mol): -1588.399726502