Molecule SMILES: CC1(O)C2CCC1C2=O
Rotational constants A, B, C (GHz): 2.34275, 1.85598, 1.3608
Dipole moment mu (Debye): 3.8466
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1006.9576
Zero-point vibrational energy (Hartree): 0.159212
Internal energy at 0 K (Hartree): -423.030726
Internal energy at 298.15 K (Hartree): -423.022541
Enthalpy at 298.15 K (Hartree): -423.021597
Free energy at 298.15 K (Hartree): -423.062777
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1864.6015779061
Atomization energy at 298.15 K (kcal/mol): -1876.3523114401
Atomization enthalpy at 298.15 K (kcal/mol): -1887.021219458
Atomization free energy at 298.15 K (kcal/mol): -1735.2029470161