Molecule SMILES: COC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.97025, 1.11791, 0.94277
Dipole moment mu (Debye): 2.8938
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1256.1856
Zero-point vibrational energy (Hartree): 0.109188
Internal energy at 0 K (Hartree): -457.725475
Internal energy at 298.15 K (Hartree): -457.716231
Enthalpy at 298.15 K (Hartree): -457.715287
Free energy at 298.15 K (Hartree): -457.760501
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1537.0632152121
Atomization energy at 298.15 K (kcal/mol): -1544.59457823
Atomization enthalpy at 298.15 K (kcal/mol): -1552.891502228
Atomization free energy at 298.15 K (kcal/mol): -1436.017323469