Molecule SMILES: CC1(CO)OC2CCC12
Rotational constants A, B, C (GHz): 3.3261, 1.23738, 1.12806
Dipole moment mu (Debye): 2.539
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1176.1099
Zero-point vibrational energy (Hartree): 0.182303
Internal energy at 0 K (Hartree): -424.197006
Internal energy at 298.15 K (Hartree): -424.188264
Enthalpy at 298.15 K (Hartree): -424.18732
Free energy at 298.15 K (Hartree): -424.230228
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1968.601154512
Atomization energy at 298.15 K (kcal/mol): -1981.779471021
Atomization enthalpy at 298.15 K (kcal/mol): -1993.634371049
Atomization free energy at 298.15 K (kcal/mol): -1826.566374889