Molecule SMILES: O=C1CCC=CC1C#N
Rotational constants A, B, C (GHz): 2.75699, 1.45489, 1.03056
Dipole moment mu (Debye): 6.0484
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1125.0317
Zero-point vibrational energy (Hartree): 0.125113
Internal energy at 0 K (Hartree): -400.791826
Internal energy at 298.15 K (Hartree): -400.783869
Enthalpy at 298.15 K (Hartree): -400.782925
Free energy at 298.15 K (Hartree): -400.824944
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1703.1039791391
Atomization energy at 298.15 K (kcal/mol): -1712.332126493
Atomization enthalpy at 298.15 K (kcal/mol): -1721.222046496
Atomization free energy at 298.15 K (kcal/mol): -1594.379259763