Molecule SMILES: OC12CC(OC1)C2C#C
Rotational constants A, B, C (GHz): 2.4707, 1.65449, 1.35826
Dipole moment mu (Debye): 1.6992
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1000.6596
Zero-point vibrational energy (Hartree): 0.135225
Internal energy at 0 K (Hartree): -421.762876
Internal energy at 298.15 K (Hartree): -421.754948
Enthalpy at 298.15 K (Hartree): -421.754004
Free energy at 298.15 K (Hartree): -421.79492
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1696.8659121701
Atomization energy at 298.15 K (kcal/mol): -1707.000810029
Atomization enthalpy at 298.15 K (kcal/mol): -1716.483726037
Atomization free energy at 298.15 K (kcal/mol): -1580.833850489