Molecule SMILES: OC12CC1(COC2)C#C
Rotational constants A, B, C (GHz): 2.62716, 1.59348, 1.23253
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1035.888
Zero-point vibrational energy (Hartree): 0.13455
Internal energy at 0 K (Hartree): -421.778496
Internal energy at 298.15 K (Hartree): -421.769999
Enthalpy at 298.15 K (Hartree): -421.769055
Free energy at 298.15 K (Hartree): -421.811357
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1706.6676027501
Atomization energy at 298.15 K (kcal/mol): -1716.445447988
Atomization enthalpy at 298.15 K (kcal/mol): -1725.928363996
Atomization free energy at 298.15 K (kcal/mol): -1591.148215922