Molecule SMILES: CC1(CC1)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.55553, 1.15267, 1.02514
Dipole moment mu (Debye): 1.4985
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 1325.3429
Zero-point vibrational energy (Hartree): 0.204522
Internal energy at 0 K (Hartree): -388.26486
Internal energy at 298.15 K (Hartree): -388.254956
Enthalpy at 298.15 K (Hartree): -388.254012
Free energy at 298.15 K (Hartree): -388.299588
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -2147.513383047
Atomization energy at 298.15 K (kcal/mol): -2161.7402670951
Atomization enthalpy at 298.15 K (kcal/mol): -2174.781159133
Atomization free energy at 298.15 K (kcal/mol): -1993.3086938781