Molecule SMILES: CCC1C2COCC12
Rotational constants A, B, C (GHz): 3.49676, 1.5871, 1.51203
Dipole moment mu (Debye): 1.4649
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 971.3201
Zero-point vibrational energy (Hartree): 0.178836
Internal energy at 0 K (Hartree): -348.999558
Internal energy at 298.15 K (Hartree): -348.991829
Enthalpy at 298.15 K (Hartree): -348.990885
Free energy at 298.15 K (Hartree): -349.031608
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1885.224661191
Atomization energy at 298.15 K (kcal/mol): -1898.1500915731
Atomization enthalpy at 298.15 K (kcal/mol): -1909.412623105
Atomization free energy at 298.15 K (kcal/mol): -1751.8375830971