Molecule SMILES: OCC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 2.87121, 1.16578, 0.94299
Dipole moment mu (Debye): 1.3324
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1248.3636
Zero-point vibrational energy (Hartree): 0.133949
Internal energy at 0 K (Hartree): -421.70654
Internal energy at 298.15 K (Hartree): -421.698017
Enthalpy at 298.15 K (Hartree): -421.697073
Free energy at 298.15 K (Hartree): -421.739981
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1661.5145651461
Atomization energy at 298.15 K (kcal/mol): -1671.2760951501
Atomization enthalpy at 298.15 K (kcal/mol): -1680.759011158
Atomization free energy at 298.15 K (kcal/mol): -1546.359133538