Molecule SMILES: CC1OC1CCC#N
Rotational constants A, B, C (GHz): 5.50706, 0.8945, 0.83247
Dipole moment mu (Debye): 4.1986
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1354.5906
Zero-point vibrational energy (Hartree): 0.140966
Internal energy at 0 K (Hartree): -363.864925
Internal energy at 298.15 K (Hartree): -363.85624
Enthalpy at 298.15 K (Hartree): -363.855296
Free energy at 298.15 K (Hartree): -363.899102
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1652.4796905641
Atomization energy at 298.15 K (kcal/mol): -1662.138936601
Atomization enthalpy at 298.15 K (kcal/mol): -1671.622480118
Atomization free energy at 298.15 K (kcal/mol): -1540.175659852