Molecule SMILES: OC12CC(C1)(OC2)C#C
Rotational constants A, B, C (GHz): 4.00952, 1.22644, 1.10773
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1104.8163
Zero-point vibrational energy (Hartree): 0.134837
Internal energy at 0 K (Hartree): -421.763711
Internal energy at 298.15 K (Hartree): -421.755802
Enthalpy at 298.15 K (Hartree): -421.754858
Free energy at 298.15 K (Hartree): -421.795599
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1697.3898821851
Atomization energy at 298.15 K (kcal/mol): -1707.536702715
Atomization enthalpy at 298.15 K (kcal/mol): -1717.019618723
Atomization free energy at 298.15 K (kcal/mol): -1581.2599291