Molecule SMILES: CC1COC1(CO)C#C
Rotational constants A, B, C (GHz): 1.9796, 1.42416, 1.2152
Dipole moment mu (Debye): 2.8117
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1171.7283
Zero-point vibrational energy (Hartree): 0.156841
Internal energy at 0 K (Hartree): -422.966597
Internal energy at 298.15 K (Hartree): -422.956947
Enthalpy at 298.15 K (Hartree): -422.956003
Free energy at 298.15 K (Hartree): -423.000972
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1824.360053245
Atomization energy at 298.15 K (kcal/mol): -1835.191486094
Atomization enthalpy at 298.15 K (kcal/mol): -1845.860394112
Atomization free energy at 298.15 K (kcal/mol): -1696.419753271