Molecule SMILES: CC1OC1(CC#C)C=O
Rotational constants A, B, C (GHz): 2.12862, 1.34326, 0.98981
Dipole moment mu (Debye): 2.8802
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1242.6169
Zero-point vibrational energy (Hartree): 0.131459
Internal energy at 0 K (Hartree): -421.782973
Internal energy at 298.15 K (Hartree): -421.773278
Enthalpy at 298.15 K (Hartree): -421.772334
Free energy at 298.15 K (Hartree): -421.818133
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1709.4769605431
Atomization energy at 298.15 K (kcal/mol): -1718.503049999
Atomization enthalpy at 298.15 K (kcal/mol): -1727.985966007
Atomization free energy at 298.15 K (kcal/mol): -1595.4002169061