Molecule SMILES: CCC1(O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.37076, 1.48981, 1.28642
Dipole moment mu (Debye): 2.3928
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1098.8504
Zero-point vibrational energy (Hartree): 0.157553
Internal energy at 0 K (Hartree): -423.016778
Internal energy at 298.15 K (Hartree): -423.007697
Enthalpy at 298.15 K (Hartree): -423.006753
Free energy at 298.15 K (Hartree): -423.050424
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1855.8490823741
Atomization energy at 298.15 K (kcal/mol): -1867.037567844
Atomization enthalpy at 298.15 K (kcal/mol): -1877.706475862
Atomization free energy at 298.15 K (kcal/mol): -1727.4513283391