Molecule SMILES: OC1CC=C(CC#N)C1
Rotational constants A, B, C (GHz): 2.98205, 1.05801, 0.89425
Dipole moment mu (Debye): 4.3194
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1315.9255
Zero-point vibrational energy (Hartree): 0.147955
Internal energy at 0 K (Hartree): -401.97724
Internal energy at 298.15 K (Hartree): -401.968544
Enthalpy at 298.15 K (Hartree): -401.9676
Free energy at 298.15 K (Hartree): -402.01139
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1819.1103129511
Atomization energy at 298.15 K (kcal/mol): -1829.6518366421
Atomization enthalpy at 298.15 K (kcal/mol): -1839.727748655
Atomization free energy at 298.15 K (kcal/mol): -1697.6622210911