Molecule SMILES: COC(=O)CC#C
Rotational constants A, B, C (GHz): 9.37456, 1.39573, 1.23338
Dipole moment mu (Debye): 2.0283
Isotropic polarizability alpha (Bohr^3): 56.09
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 921.1028
Zero-point vibrational energy (Hartree): 0.098887
Internal energy at 0 K (Hartree): -344.450127
Internal energy at 298.15 K (Hartree): -344.442124
Enthalpy at 298.15 K (Hartree): -344.44118
Free energy at 298.15 K (Hartree): -344.483374
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1308.651821739
Atomization energy at 298.15 K (kcal/mol): -1315.184190429
Atomization enthalpy at 298.15 K (kcal/mol): -1322.296377435
Atomization free energy at 298.15 K (kcal/mol): -1224.999851967