Molecule SMILES: CCCC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.32462, 0.91533, 0.90007
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1413.8059
Zero-point vibrational energy (Hartree): 0.182297
Internal energy at 0 K (Hartree): -387.02712
Internal energy at 298.15 K (Hartree): -387.018652
Enthalpy at 298.15 K (Hartree): -387.017708
Free energy at 298.15 K (Hartree): -387.060703
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1998.6720133011
Atomization energy at 298.15 K (kcal/mol): -2012.0228947851
Atomization enthalpy at 298.15 K (kcal/mol): -2023.877794813
Atomization free energy at 298.15 K (kcal/mol): -1857.1197880991