Molecule SMILES: CC1OCC(C#N)C1O
Rotational constants A, B, C (GHz): 3.32476, 1.23016, 1.00939
Dipole moment mu (Debye): 2.6321
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1180.4887
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -439.104621
Internal energy at 298.15 K (Hartree): -439.0957
Enthalpy at 298.15 K (Hartree): -439.094756
Free energy at 298.15 K (Hartree): -439.138528
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1762.3671841171
Atomization energy at 298.15 K (kcal/mol): -1772.7668907741
Atomization enthalpy at 298.15 K (kcal/mol): -1782.842802787
Atomization free energy at 298.15 K (kcal/mol): -1640.510583898