Molecule SMILES: CC1=CCC(CO)C1=O
Rotational constants A, B, C (GHz): 2.82051, 1.29928, 0.93628
Dipole moment mu (Debye): 4.2586
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1258.0058
Zero-point vibrational energy (Hartree): 0.159281
Internal energy at 0 K (Hartree): -423.073519
Internal energy at 298.15 K (Hartree): -423.06456
Enthalpy at 298.15 K (Hartree): -423.063616
Free energy at 298.15 K (Hartree): -423.107553
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1891.454570543
Atomization energy at 298.15 K (kcal/mol): -1902.719612111
Atomization enthalpy at 298.15 K (kcal/mol): -1913.3885201291
Atomization free energy at 298.15 K (kcal/mol): -1763.3002900001