Molecule SMILES: O=CC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 4.38003, 0.75141, 0.73297
Dipole moment mu (Debye): 2.9391
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1541.1702
Zero-point vibrational energy (Hartree): 0.14687
Internal energy at 0 K (Hartree): -401.96612
Internal energy at 298.15 K (Hartree): -401.957088
Enthalpy at 298.15 K (Hartree): -401.956143
Free energy at 298.15 K (Hartree): -402.001371
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1812.1324128711
Atomization energy at 298.15 K (kcal/mol): -1822.463093538
Atomization enthalpy at 298.15 K (kcal/mol): -1832.538378042
Atomization free energy at 298.15 K (kcal/mol): -1691.37520842