Molecule SMILES: COC(=O)CC#CCO
Rotational constants A, B, C (GHz): 6.68104, 0.52839, 0.50587
Dipole moment mu (Debye): 1.0595
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 2127.447
Zero-point vibrational energy (Hartree): 0.132418
Internal energy at 0 K (Hartree): -458.952766
Internal energy at 298.15 K (Hartree): -458.941988
Enthalpy at 298.15 K (Hartree): -458.941044
Free energy at 298.15 K (Hartree): -458.991543
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1679.3477434171
Atomization energy at 298.15 K (kcal/mol): -1687.693613117
Atomization enthalpy at 298.15 K (kcal/mol): -1697.176529125
Atomization free energy at 298.15 K (kcal/mol): -1567.284676161