Molecule SMILES: CCC12OC3C1CCC23
Rotational constants A, B, C (GHz): 2.86087, 1.457, 1.28849
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1106.2942
Zero-point vibrational energy (Hartree): 0.183509
Internal energy at 0 K (Hartree): -387.048825
Internal energy at 298.15 K (Hartree): -387.040815
Enthalpy at 298.15 K (Hartree): -387.039871
Free energy at 298.15 K (Hartree): -387.081378
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -2012.2920961461
Atomization energy at 298.15 K (kcal/mol): -2025.930376752
Atomization enthalpy at 298.15 K (kcal/mol): -2037.78527678
Atomization free energy at 298.15 K (kcal/mol): -1870.093536674