Molecule SMILES: CC1OC(C#N)C1CO
Rotational constants A, B, C (GHz): 2.15241, 1.46031, 1.04247
Dipole moment mu (Debye): 3.5972
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1183.4232
Zero-point vibrational energy (Hartree): 0.14658
Internal energy at 0 K (Hartree): -439.073243
Internal energy at 298.15 K (Hartree): -439.063916
Enthalpy at 298.15 K (Hartree): -439.062972
Free energy at 298.15 K (Hartree): -439.107944
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1742.677206715
Atomization energy at 298.15 K (kcal/mol): -1752.8221447181
Atomization enthalpy at 298.15 K (kcal/mol): -1762.898056731
Atomization free energy at 298.15 K (kcal/mol): -1621.3188486421