Molecule SMILES: CC12CC1CCOCO2
Rotational constants A, B, C (GHz): 2.52428, 1.60227, 1.20392
Dipole moment mu (Debye): 2.007
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1109.698
Zero-point vibrational energy (Hartree): 0.183792
Internal energy at 0 K (Hartree): -424.217533
Internal energy at 298.15 K (Hartree): -424.209307
Enthalpy at 298.15 K (Hartree): -424.208363
Free energy at 298.15 K (Hartree): -424.249789
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1981.4820317551
Atomization energy at 298.15 K (kcal/mol): -1994.9841429081
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8390429361
Atomization free energy at 298.15 K (kcal/mol): -1838.8410784381