Molecule SMILES: OC1C(C#C)C1C1CO1
Rotational constants A, B, C (GHz): 2.52689, 1.26804, 1.14775
Dipole moment mu (Debye): 2.2231
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1140.097
Zero-point vibrational energy (Hartree): 0.13349
Internal energy at 0 K (Hartree): -421.741393
Internal energy at 298.15 K (Hartree): -421.732405
Enthalpy at 298.15 K (Hartree): -421.731461
Free energy at 298.15 K (Hartree): -421.775577
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1683.3851363231
Atomization energy at 298.15 K (kcal/mol): -1692.8548746421
Atomization enthalpy at 298.15 K (kcal/mol): -1702.33779065
Atomization free energy at 298.15 K (kcal/mol): -1568.6959439021