Molecule SMILES: CC12OC1CC2C#C
Rotational constants A, B, C (GHz): 3.26175, 1.83847, 1.48257
Dipole moment mu (Debye): 2.0648
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 898.8378
Zero-point vibrational energy (Hartree): 0.128363
Internal energy at 0 K (Hartree): -346.537382
Internal energy at 298.15 K (Hartree): -346.529594
Enthalpy at 298.15 K (Hartree): -346.52865
Free energy at 298.15 K (Hartree): -346.56924
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1595.890301435
Atomization energy at 298.15 K (kcal/mol): -1605.22449781
Atomization enthalpy at 298.15 K (kcal/mol): -1614.115045322
Atomization free energy at 298.15 K (kcal/mol): -1489.124665157