Molecule SMILES: CC(=O)C(C)(C=O)C#C
Rotational constants A, B, C (GHz): 1.87572, 1.60018, 1.16519
Dipole moment mu (Debye): 1.4076
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1136.4255
Zero-point vibrational energy (Hartree): 0.130158
Internal energy at 0 K (Hartree): -421.816913
Internal energy at 298.15 K (Hartree): -421.806501
Enthalpy at 298.15 K (Hartree): -421.805556
Free energy at 298.15 K (Hartree): -421.852632
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -1730.7746160031
Atomization energy at 298.15 K (kcal/mol): -1739.3507815061
Atomization enthalpy at 298.15 K (kcal/mol): -1748.833070005
Atomization free energy at 298.15 K (kcal/mol): -1617.0486498971