Molecule SMILES: OC1C2CC3(C2)OCC13
Rotational constants A, B, C (GHz): 2.7788, 1.70413, 1.3433
Dipole moment mu (Debye): 2.5343
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 993.8146
Zero-point vibrational energy (Hartree): 0.1612
Internal energy at 0 K (Hartree): -422.955208
Internal energy at 298.15 K (Hartree): -422.948139
Enthalpy at 298.15 K (Hartree): -422.947194
Free energy at 298.15 K (Hartree): -422.986253
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1817.2133532441
Atomization energy at 298.15 K (kcal/mol): -1829.6643868221
Atomization enthalpy at 298.15 K (kcal/mol): -1840.3326673311
Atomization free energy at 298.15 K (kcal/mol): -1687.1834483