Molecule SMILES: OC1CC1(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.47849, 1.35136, 1.08577
Dipole moment mu (Debye): 1.2705
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1155.7168
Zero-point vibrational energy (Hartree): 0.132824
Internal energy at 0 K (Hartree): -421.743401
Internal energy at 298.15 K (Hartree): -421.734213
Enthalpy at 298.15 K (Hartree): -421.733269
Free energy at 298.15 K (Hartree): -421.777509
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1684.6451743951
Atomization energy at 298.15 K (kcal/mol): -1693.9894109141
Atomization enthalpy at 298.15 K (kcal/mol): -1703.472326922
Atomization free energy at 298.15 K (kcal/mol): -1569.9082912901