Molecule SMILES: CC(O)C1C2CCC12O
Rotational constants A, B, C (GHz): 2.44733, 1.24416, 1.06191
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1251.6712
Zero-point vibrational energy (Hartree): 0.181043
Internal energy at 0 K (Hartree): -424.19034
Internal energy at 298.15 K (Hartree): -424.180782
Enthalpy at 298.15 K (Hartree): -424.179838
Free energy at 298.15 K (Hartree): -424.224596
Heat capacity at 298.15 K (cal/mol K): 36.535
Atomization energy at 0 K (kcal/mol): -1964.4181795181
Atomization energy at 298.15 K (kcal/mol): -1977.0844486831
Atomization enthalpy at 298.15 K (kcal/mol): -1988.939348711
Atomization free energy at 298.15 K (kcal/mol): -1823.0322442011