Molecule SMILES: COCC#CCC=O
Rotational constants A, B, C (GHz): 10.01481, 0.57961, 0.57321
Dipole moment mu (Debye): 2.7086
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1892.8084
Zero-point vibrational energy (Hartree): 0.126643
Internal energy at 0 K (Hartree): -383.701963
Internal energy at 298.15 K (Hartree): -383.692311
Enthalpy at 298.15 K (Hartree): -383.691367
Free energy at 298.15 K (Hartree): -383.738916
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1562.490507401
Atomization energy at 298.15 K (kcal/mol): -1570.6543994911
Atomization enthalpy at 298.15 K (kcal/mol): -1579.544947003
Atomization free energy at 298.15 K (kcal/mol): -1458.6660058061