Molecule SMILES: CC1OC1(CCO)C#C
Rotational constants A, B, C (GHz): 1.90837, 1.22511, 0.84426
Dipole moment mu (Debye): 0.7123
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1409.3915
Zero-point vibrational energy (Hartree): 0.155232
Internal energy at 0 K (Hartree): -422.96822
Internal energy at 298.15 K (Hartree): -422.957809
Enthalpy at 298.15 K (Hartree): -422.956865
Free energy at 298.15 K (Hartree): -423.004004
Heat capacity at 298.15 K (cal/mol K): 37.243
Atomization energy at 0 K (kcal/mol): -1825.378500352
Atomization energy at 298.15 K (kcal/mol): -1835.732398852
Atomization enthalpy at 298.15 K (kcal/mol): -1846.40130687
Atomization free energy at 298.15 K (kcal/mol): -1698.3223605591