Molecule SMILES: CCC12CC3C1OC23C
Rotational constants A, B, C (GHz): 2.66065, 1.36417, 1.2934
Dipole moment mu (Debye): 1.7371
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1145.9464
Zero-point vibrational energy (Hartree): 0.180913
Internal energy at 0 K (Hartree): -387.016038
Internal energy at 298.15 K (Hartree): -387.007208
Enthalpy at 298.15 K (Hartree): -387.006264
Free energy at 298.15 K (Hartree): -387.049325
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1991.717958563
Atomization energy at 298.15 K (kcal/mol): -2004.8416817891
Atomization enthalpy at 298.15 K (kcal/mol): -2016.696581817
Atomization free energy at 298.15 K (kcal/mol): -1849.9799906971