Molecule SMILES: OC1CCOC1C#N
Rotational constants A, B, C (GHz): 3.56793, 1.86069, 1.43585
Dipole moment mu (Debye): 3.8996
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 862.2842
Zero-point vibrational energy (Hartree): 0.119668
Internal energy at 0 K (Hartree): -399.808868
Internal energy at 298.15 K (Hartree): -399.801464
Enthalpy at 298.15 K (Hartree): -399.80052
Free energy at 298.15 K (Hartree): -399.840878
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1480.9701857021
Atomization energy at 298.15 K (kcal/mol): -1489.655537771
Atomization enthalpy at 298.15 K (kcal/mol): -1497.953089278
Atomization free energy at 298.15 K (kcal/mol): -1380.421281087