Molecule SMILES: CC1(O)CCOC1C#N
Rotational constants A, B, C (GHz): 2.22449, 1.63985, 1.21661
Dipole moment mu (Debye): 3.6184
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1072.7615
Zero-point vibrational energy (Hartree): 0.146695
Internal energy at 0 K (Hartree): -439.101971
Internal energy at 298.15 K (Hartree): -439.092936
Enthalpy at 298.15 K (Hartree): -439.091992
Free energy at 298.15 K (Hartree): -439.13573
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1760.7042852671
Atomization energy at 298.15 K (kcal/mol): -1771.032455898
Atomization enthalpy at 298.15 K (kcal/mol): -1781.108367911
Atomization free energy at 298.15 K (kcal/mol): -1638.754813716