Molecule SMILES: CC1=CCC(=O)C1CO
Rotational constants A, B, C (GHz): 2.18022, 1.56426, 0.95797
Dipole moment mu (Debye): 3.5773
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1225.5882
Zero-point vibrational energy (Hartree): 0.158525
Internal energy at 0 K (Hartree): -423.063769
Internal energy at 298.15 K (Hartree): -423.054831
Enthalpy at 298.15 K (Hartree): -423.053887
Free energy at 298.15 K (Hartree): -423.097608
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1885.3363577931
Atomization energy at 298.15 K (kcal/mol): -1896.61457705
Atomization enthalpy at 298.15 K (kcal/mol): -1907.283485068
Atomization free energy at 298.15 K (kcal/mol): -1757.059712995