Molecule SMILES: CC(O)C1OC2(C)CC12
Rotational constants A, B, C (GHz): 3.54306, 1.04988, 0.92258
Dipole moment mu (Debye): 1.2589
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1352.6222
Zero-point vibrational energy (Hartree): 0.180156
Internal energy at 0 K (Hartree): -424.191046
Internal energy at 298.15 K (Hartree): -424.181427
Enthalpy at 298.15 K (Hartree): -424.180483
Free energy at 298.15 K (Hartree): -424.225239
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -1964.861200872
Atomization energy at 298.15 K (kcal/mol): -1977.489191988
Atomization enthalpy at 298.15 K (kcal/mol): -1989.344092016
Atomization free energy at 298.15 K (kcal/mol): -1823.435732488