Molecule SMILES: O=CC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.34389, 1.88284, 1.11554
Dipole moment mu (Debye): 3.2196
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1025.8983
Zero-point vibrational energy (Hartree): 0.117469
Internal energy at 0 K (Hartree): -362.666059
Internal energy at 298.15 K (Hartree): -362.657869
Enthalpy at 298.15 K (Hartree): -362.656925
Free energy at 298.15 K (Hartree): -362.699722
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1528.0321056841
Atomization energy at 298.15 K (kcal/mol): -1536.224863188
Atomization enthalpy at 298.15 K (kcal/mol): -1544.522414695
Atomization free energy at 298.15 K (kcal/mol): -1428.776497118