Molecule SMILES: C1CC2C3OC3CCC12
Rotational constants A, B, C (GHz): 2.82899, 1.67995, 1.26991
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1052.9777
Zero-point vibrational energy (Hartree): 0.185884
Internal energy at 0 K (Hartree): -387.082138
Internal energy at 298.15 K (Hartree): -387.074851
Enthalpy at 298.15 K (Hartree): -387.073906
Free energy at 298.15 K (Hartree): -387.113663
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -2033.196303463
Atomization energy at 298.15 K (kcal/mol): -2047.2882730761
Atomization enthalpy at 298.15 K (kcal/mol): -2059.142545595
Atomization free energy at 298.15 K (kcal/mol): -1890.352664739