Molecule SMILES: COC(=O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.51543, 0.88522, 0.74145
Dipole moment mu (Debye): 3.0702
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1497.9358
Zero-point vibrational energy (Hartree): 0.132267
Internal energy at 0 K (Hartree): -458.956769
Internal energy at 298.15 K (Hartree): -458.946521
Enthalpy at 298.15 K (Hartree): -458.945577
Free energy at 298.15 K (Hartree): -458.992976
Heat capacity at 298.15 K (cal/mol K): 35.459
Atomization energy at 0 K (kcal/mol): -1681.8596619441
Atomization energy at 298.15 K (kcal/mol): -1690.538111414
Atomization enthalpy at 298.15 K (kcal/mol): -1700.021027422
Atomization free energy at 298.15 K (kcal/mol): -1568.183896558