Molecule SMILES: CC(C)(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.83199, 1.18609, 1.03669
Dipole moment mu (Debye): 4.2884
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1195.3907
Zero-point vibrational energy (Hartree): 0.130625
Internal energy at 0 K (Hartree): -421.815598
Internal energy at 298.15 K (Hartree): -421.805289
Enthalpy at 298.15 K (Hartree): -421.804345
Free energy at 298.15 K (Hartree): -421.851362
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1729.9494416681
Atomization energy at 298.15 K (kcal/mol): -1738.5902405981
Atomization enthalpy at 298.15 K (kcal/mol): -1748.0731566061
Atomization free energy at 298.15 K (kcal/mol): -1616.251713467