Molecule SMILES: O=CC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 5.0893, 0.87225, 0.7967
Dipole moment mu (Debye): 1.9273
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1366.7311
Zero-point vibrational energy (Hartree): 0.124363
Internal energy at 0 K (Hartree): -400.780532
Internal energy at 298.15 K (Hartree): -400.772211
Enthalpy at 298.15 K (Hartree): -400.771267
Free energy at 298.15 K (Hartree): -400.814766
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1696.0168924931
Atomization energy at 298.15 K (kcal/mol): -1705.0166265711
Atomization enthalpy at 298.15 K (kcal/mol): -1713.906546574
Atomization free energy at 298.15 K (kcal/mol): -1587.992473161