Molecule SMILES: CC12C3CCC1(C)OC23
Rotational constants A, B, C (GHz): 2.09371, 2.01316, 1.56
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1009.0071
Zero-point vibrational energy (Hartree): 0.182705
Internal energy at 0 K (Hartree): -387.076824
Internal energy at 298.15 K (Hartree): -387.068511
Enthalpy at 298.15 K (Hartree): -387.067567
Free energy at 298.15 K (Hartree): -387.108981
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -2029.8617206371
Atomization energy at 298.15 K (kcal/mol): -2043.3098660161
Atomization enthalpy at 298.15 K (kcal/mol): -2055.164766044
Atomization free energy at 298.15 K (kcal/mol): -1887.4146676011