Molecule SMILES: CC#CCOC=O
Rotational constants A, B, C (GHz): 6.49441, 1.1326, 1.00235
Dipole moment mu (Debye): 4.3241
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1114.1122
Zero-point vibrational energy (Hartree): 0.09914
Internal energy at 0 K (Hartree): -344.446747
Internal energy at 298.15 K (Hartree): -344.438486
Enthalpy at 298.15 K (Hartree): -344.437542
Free energy at 298.15 K (Hartree): -344.481848
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1306.5308413191
Atomization energy at 298.15 K (kcal/mol): -1312.9013126871
Atomization enthalpy at 298.15 K (kcal/mol): -1320.013499693
Atomization free energy at 298.15 K (kcal/mol): -1224.0422732331