Molecule SMILES: CCC(O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.28914, 1.02627, 0.89776
Dipole moment mu (Debye): 1.2181
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1416.9478
Zero-point vibrational energy (Hartree): 0.205114
Internal energy at 0 K (Hartree): -388.266176
Internal energy at 298.15 K (Hartree): -388.256476
Enthalpy at 298.15 K (Hartree): -388.255532
Free energy at 298.15 K (Hartree): -388.30085
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -2148.339184891
Atomization energy at 298.15 K (kcal/mol): -2162.6940807751
Atomization enthalpy at 298.15 K (kcal/mol): -2175.734972813
Atomization free energy at 298.15 K (kcal/mol): -1994.100610236