Molecule SMILES: CC12CCC3OC1C23C
Rotational constants A, B, C (GHz): 2.20011, 1.86855, 1.50931
Dipole moment mu (Debye): 1.8386
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1026.3266
Zero-point vibrational energy (Hartree): 0.182953
Internal energy at 0 K (Hartree): -387.071996
Internal energy at 298.15 K (Hartree): -387.063681
Enthalpy at 298.15 K (Hartree): -387.062737
Free energy at 298.15 K (Hartree): -387.104206
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -2026.8321071851
Atomization energy at 298.15 K (kcal/mol): -2040.278997546
Atomization enthalpy at 298.15 K (kcal/mol): -2052.133897574
Atomization free energy at 298.15 K (kcal/mol): -1884.418312126