Molecule SMILES: CC(O)C1CC1C
Rotational constants A, B, C (GHz): 4.02098, 1.92546, 1.48861
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 889.0313
Zero-point vibrational energy (Hartree): 0.170086
Internal energy at 0 K (Hartree): -310.909942
Internal energy at 298.15 K (Hartree): -310.901388
Enthalpy at 298.15 K (Hartree): -310.900444
Free energy at 298.15 K (Hartree): -310.942581
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1732.837865595
Atomization energy at 298.15 K (kcal/mol): -1744.356420799
Atomization enthalpy at 298.15 K (kcal/mol): -1755.026583835
Atomization free energy at 298.15 K (kcal/mol): -1608.947508707