Molecule SMILES: CCC1(O)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.25593, 1.20462, 1.16435
Dipole moment mu (Debye): 0.399
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1216.0604
Zero-point vibrational energy (Hartree): 0.154982
Internal energy at 0 K (Hartree): -422.974819
Internal energy at 298.15 K (Hartree): -422.964405
Enthalpy at 298.15 K (Hartree): -422.963461
Free energy at 298.15 K (Hartree): -423.009949
Heat capacity at 298.15 K (cal/mol K): 38.308
Atomization energy at 0 K (kcal/mol): -1829.5194322431
Atomization energy at 298.15 K (kcal/mol): -1839.871448216
Atomization enthalpy at 298.15 K (kcal/mol): -1850.540356234
Atomization free energy at 298.15 K (kcal/mol): -1702.052901564