Molecule SMILES: CC1C2OC2(C#C)C1O
Rotational constants A, B, C (GHz): 3.36729, 1.25051, 1.07525
Dipole moment mu (Debye): 1.8385
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1150.3654
Zero-point vibrational energy (Hartree): 0.133432
Internal energy at 0 K (Hartree): -421.753414
Internal energy at 298.15 K (Hartree): -421.744641
Enthalpy at 298.15 K (Hartree): -421.743697
Free energy at 298.15 K (Hartree): -421.786593
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1690.9284220121
Atomization energy at 298.15 K (kcal/mol): -1700.533074766
Atomization enthalpy at 298.15 K (kcal/mol): -1710.015990774
Atomization free energy at 298.15 K (kcal/mol): -1575.608583046