Molecule SMILES: C#CC12COCC1O2
Rotational constants A, B, C (GHz): 4.82831, 1.66202, 1.44535
Dipole moment mu (Debye): 2.1801
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 855.4295
Zero-point vibrational energy (Hartree): 0.106494
Internal energy at 0 K (Hartree): -382.482377
Internal energy at 298.15 K (Hartree): -382.475524
Enthalpy at 298.15 K (Hartree): -382.47458
Free energy at 298.15 K (Hartree): -382.513283
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1425.040936041
Atomization energy at 298.15 K (kcal/mol): -1433.1841203341
Atomization enthalpy at 298.15 K (kcal/mol): -1440.888675836
Atomization free energy at 298.15 K (kcal/mol): -1330.792849295