Molecule SMILES: C(C#CC=O)O
Rotational constants A, B, C (GHz): 23.98185, 1.28659, 1.23046
Dipole moment mu (Debye): 3.9039
Isotropic polarizability alpha (Bohr^3): 50.43
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 870.3354
Zero-point vibrational energy (Hartree): 0.07066
Internal energy at 0 K (Hartree): -305.129953
Internal energy at 298.15 K (Hartree): -305.123003
Enthalpy at 298.15 K (Hartree): -305.122059
Free energy at 298.15 K (Hartree): -305.161238
Heat capacity at 298.15 K (cal/mol K): 21.633
Atomization energy at 0 K (kcal/mol): -1011.930426035
Atomization energy at 298.15 K (kcal/mol): -1016.457275961
Atomization enthalpy at 298.15 K (kcal/mol): -1021.791102461
Atomization free energy at 298.15 K (kcal/mol): -949.545363782