Molecule SMILES: OC(C#C)C1(O)CC1
Rotational constants A, B, C (GHz): 3.12124, 1.75026, 1.35694
Dipole moment mu (Debye): 2.1503
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 933.0647
Zero-point vibrational energy (Hartree): 0.127497
Internal energy at 0 K (Hartree): -383.678912
Internal energy at 298.15 K (Hartree): -383.670317
Enthalpy at 298.15 K (Hartree): -383.669373
Free energy at 298.15 K (Hartree): -383.711622
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1548.0257974421
Atomization energy at 298.15 K (kcal/mol): -1556.8529665451
Atomization enthalpy at 298.15 K (kcal/mol): -1565.743514057
Atomization free energy at 298.15 K (kcal/mol): -1441.53877516