Molecule SMILES: CC1COC11CC1CO
Rotational constants A, B, C (GHz): 2.26837, 1.21322, 1.1426
Dipole moment mu (Debye): 0.5347
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1246.9807
Zero-point vibrational energy (Hartree): 0.181026
Internal energy at 0 K (Hartree): -424.187678
Internal energy at 298.15 K (Hartree): -424.17802
Enthalpy at 298.15 K (Hartree): -424.177076
Free energy at 298.15 K (Hartree): -424.222537
Heat capacity at 298.15 K (cal/mol K): 35.609
Atomization energy at 0 K (kcal/mol): -1962.7477505601
Atomization energy at 298.15 K (kcal/mol): -1975.351268825
Atomization enthalpy at 298.15 K (kcal/mol): -1987.206168853
Atomization free energy at 298.15 K (kcal/mol): -1821.74020317