Molecule SMILES: CC(O)C1C2CCOC12
Rotational constants A, B, C (GHz): 2.94624, 1.31955, 1.23426
Dipole moment mu (Debye): 2.0545
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1141.5484
Zero-point vibrational energy (Hartree): 0.183827
Internal energy at 0 K (Hartree): -424.210918
Internal energy at 298.15 K (Hartree): -424.202419
Enthalpy at 298.15 K (Hartree): -424.201474
Free energy at 298.15 K (Hartree): -424.244055
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1977.3310597201
Atomization energy at 298.15 K (kcal/mol): -1990.6618609161
Atomization enthalpy at 298.15 K (kcal/mol): -2002.516133435
Atomization free energy at 298.15 K (kcal/mol): -1835.2429418321