Molecule SMILES: CC1(O)CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.42549, 1.65722, 1.35248
Dipole moment mu (Debye): 2.9026
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1033.0535
Zero-point vibrational energy (Hartree): 0.159239
Internal energy at 0 K (Hartree): -423.049825
Internal energy at 298.15 K (Hartree): -423.041497
Enthalpy at 298.15 K (Hartree): -423.040553
Free energy at 298.15 K (Hartree): -423.082286
Heat capacity at 298.15 K (cal/mol K): 32.924
Atomization energy at 0 K (kcal/mol): -1876.5863722971
Atomization energy at 298.15 K (kcal/mol): -1888.2473720441
Atomization enthalpy at 298.15 K (kcal/mol): -1898.916280062
Atomization free energy at 298.15 K (kcal/mol): -1747.445020097