Molecule SMILES: CCC12C3CC1OCC23
Rotational constants A, B, C (GHz): 2.63909, 1.52509, 1.35033
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1085.2036
Zero-point vibrational energy (Hartree): 0.18413
Internal energy at 0 K (Hartree): -387.069722
Internal energy at 298.15 K (Hartree): -387.061685
Enthalpy at 298.15 K (Hartree): -387.06074
Free energy at 298.15 K (Hartree): -387.102369
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -2025.4051517191
Atomization energy at 298.15 K (kcal/mol): -2039.0264895821
Atomization enthalpy at 298.15 K (kcal/mol): -2050.880762101
Atomization free energy at 298.15 K (kcal/mol): -1883.2655780931