Molecule SMILES: C1C=C(CC1=O)CC#N
Rotational constants A, B, C (GHz): 3.66712, 0.94771, 0.81558
Dipole moment mu (Debye): 4.2672
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1358.8287
Zero-point vibrational energy (Hartree): 0.123824
Internal energy at 0 K (Hartree): -400.798874
Internal energy at 298.15 K (Hartree): -400.790569
Enthalpy at 298.15 K (Hartree): -400.789625
Free energy at 298.15 K (Hartree): -400.832905
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1707.5266625711
Atomization energy at 298.15 K (kcal/mol): -1716.536436793
Atomization enthalpy at 298.15 K (kcal/mol): -1725.426356796
Atomization free energy at 298.15 K (kcal/mol): -1599.3748589121