Molecule SMILES: OC1COCC(C1)C#N
Rotational constants A, B, C (GHz): 2.43166, 1.34558, 1.08987
Dipole moment mu (Debye): 3.5882
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1152.7075
Zero-point vibrational energy (Hartree): 0.148955
Internal energy at 0 K (Hartree): -439.102147
Internal energy at 298.15 K (Hartree): -439.093763
Enthalpy at 298.15 K (Hartree): -439.092819
Free energy at 298.15 K (Hartree): -439.135142
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1760.8147268511
Atomization energy at 298.15 K (kcal/mol): -1771.5514058411
Atomization enthalpy at 298.15 K (kcal/mol): -1781.627317854
Atomization free energy at 298.15 K (kcal/mol): -1638.385838424