Molecule SMILES: O=CC(OC1CC1)C#N
Rotational constants A, B, C (GHz): 2.90659, 1.05707, 0.81897
Dipole moment mu (Debye): 3.8576
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1356.6186
Zero-point vibrational energy (Hartree): 0.12108
Internal energy at 0 K (Hartree): -437.864677
Internal energy at 298.15 K (Hartree): -437.855333
Enthalpy at 298.15 K (Hartree): -437.854389
Free energy at 298.15 K (Hartree): -437.90093
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1612.142784535
Atomization energy at 298.15 K (kcal/mol): -1620.499949397
Atomization enthalpy at 298.15 K (kcal/mol): -1629.3898694001
Atomization free energy at 298.15 K (kcal/mol): -1505.1292822021