Molecule SMILES: CC12CC3C1OCC23C
Rotational constants A, B, C (GHz): 2.04862, 1.95562, 1.67408
Dipole moment mu (Debye): 1.5867
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 994.4514
Zero-point vibrational energy (Hartree): 0.182983
Internal energy at 0 K (Hartree): -387.061206
Internal energy at 298.15 K (Hartree): -387.053087
Enthalpy at 298.15 K (Hartree): -387.052143
Free energy at 298.15 K (Hartree): -387.093168
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -2020.0612850751
Atomization energy at 298.15 K (kcal/mol): -2033.6311672001
Atomization enthalpy at 298.15 K (kcal/mol): -2045.486067228
Atomization free energy at 298.15 K (kcal/mol): -1877.4918677841