Molecule SMILES: CC1OC1CC(O)C#C
Rotational constants A, B, C (GHz): 3.11709, 0.83002, 0.75168
Dipole moment mu (Debye): 1.4312
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1554.7783
Zero-point vibrational energy (Hartree): 0.155641
Internal energy at 0 K (Hartree): -422.966612
Internal energy at 298.15 K (Hartree): -422.956434
Enthalpy at 298.15 K (Hartree): -422.955489
Free energy at 298.15 K (Hartree): -423.002665
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -1824.3694658801
Atomization energy at 298.15 K (kcal/mol): -1834.8695739771
Atomization enthalpy at 298.15 K (kcal/mol): -1845.537854486
Atomization free energy at 298.15 K (kcal/mol): -1697.4821260081