Molecule SMILES: OCC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 2.90659, 1.17036, 0.95125
Dipole moment mu (Debye): 3.5192
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1216.5511
Zero-point vibrational energy (Hartree): 0.123612
Internal energy at 0 K (Hartree): -437.812792
Internal energy at 298.15 K (Hartree): -437.804614
Enthalpy at 298.15 K (Hartree): -437.80367
Free energy at 298.15 K (Hartree): -437.846079
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1579.5844800701
Atomization energy at 298.15 K (kcal/mol): -1588.673320426
Atomization enthalpy at 298.15 K (kcal/mol): -1597.563240429
Atomization free energy at 298.15 K (kcal/mol): -1470.709786043