Molecule SMILES: CC1(CCCOCO1)C
Rotational constants A, B, C (GHz): 2.54709, 1.36195, 1.14598
Dipole moment mu (Debye): 2.1412
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1207.7968
Zero-point vibrational energy (Hartree): 0.205956
Internal energy at 0 K (Hartree): -425.438092
Internal energy at 298.15 K (Hartree): -425.428902
Enthalpy at 298.15 K (Hartree): -425.427958
Free energy at 298.15 K (Hartree): -425.47135
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -2119.5421693721
Atomization energy at 298.15 K (kcal/mol): -2134.2164673371
Atomization enthalpy at 298.15 K (kcal/mol): -2147.257359375
Atomization free energy at 298.15 K (kcal/mol): -1964.159018301