Molecule SMILES: OCC1OC1CCC#N
Rotational constants A, B, C (GHz): 4.1308, 0.64424, 0.60393
Dipole moment mu (Debye): 3.1644
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1794.0575
Zero-point vibrational energy (Hartree): 0.146356
Internal energy at 0 K (Hartree): -439.072853
Internal energy at 298.15 K (Hartree): -439.063188
Enthalpy at 298.15 K (Hartree): -439.062244
Free energy at 298.15 K (Hartree): -439.108945
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1742.4324782051
Atomization energy at 298.15 K (kcal/mol): -1752.3653181661
Atomization enthalpy at 298.15 K (kcal/mol): -1762.441230179
Atomization free energy at 298.15 K (kcal/mol): -1621.946985151