Molecule SMILES: CC1(O)C2OC1C2C#C
Rotational constants A, B, C (GHz): 3.06287, 1.46364, 1.11973
Dipole moment mu (Debye): 1.8132
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1087.6213
Zero-point vibrational energy (Hartree): 0.132599
Internal energy at 0 K (Hartree): -421.713472
Internal energy at 298.15 K (Hartree): -421.704888
Enthalpy at 298.15 K (Hartree): -421.703944
Free energy at 298.15 K (Hartree): -421.746069
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -1665.8644575341
Atomization energy at 298.15 K (kcal/mol): -1675.587709489
Atomization enthalpy at 298.15 K (kcal/mol): -1685.070625497
Atomization free energy at 298.15 K (kcal/mol): -1550.17940833