Molecule SMILES: C#CCOC=O
Rotational constants A, B, C (GHz): 10.361, 1.92543, 1.71402
Dipole moment mu (Debye): 3.7921
Isotropic polarizability alpha (Bohr^3): 45.77
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 660.5683
Zero-point vibrational energy (Hartree): 0.070779
Internal energy at 0 K (Hartree): -305.145002
Internal energy at 298.15 K (Hartree): -305.13858
Enthalpy at 298.15 K (Hartree): -305.137636
Free energy at 298.15 K (Hartree): -305.175765
Heat capacity at 298.15 K (cal/mol K): 20.964
Atomization energy at 0 K (kcal/mol): -1021.373808976
Atomization energy at 298.15 K (kcal/mol): -1026.231983654
Atomization enthalpy at 298.15 K (kcal/mol): -1031.565810154
Atomization free energy at 298.15 K (kcal/mol): -958.661187025