Molecule SMILES: OCC1(CO)CC1C#C
Rotational constants A, B, C (GHz): 2.81726, 1.08868, 0.91448
Dipole moment mu (Debye): 3.2738
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1311.6717
Zero-point vibrational energy (Hartree): 0.15704
Internal energy at 0 K (Hartree): -422.96876
Internal energy at 298.15 K (Hartree): -422.958915
Enthalpy at 298.15 K (Hartree): -422.95797
Free energy at 298.15 K (Hartree): -423.003325
Heat capacity at 298.15 K (cal/mol K): 36.655
Atomization energy at 0 K (kcal/mol): -1825.717355212
Atomization energy at 298.15 K (kcal/mol): -1836.4264238061
Atomization enthalpy at 298.15 K (kcal/mol): -1847.094704315
Atomization free energy at 298.15 K (kcal/mol): -1697.8962819481