Molecule SMILES: C1CC11C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.34468, 1.61215, 1.48037
Dipole moment mu (Debye): 1.7201
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 966.0013
Zero-point vibrational energy (Hartree): 0.160892
Internal energy at 0 K (Hartree): -385.822569
Internal energy at 298.15 K (Hartree): -385.815766
Enthalpy at 298.15 K (Hartree): -385.814822
Free energy at 298.15 K (Hartree): -385.853504
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1870.6570397561
Atomization energy at 298.15 K (kcal/mol): -1883.2756182371
Atomization enthalpy at 298.15 K (kcal/mol): -1893.944526255
Atomization free energy at 298.15 K (kcal/mol): -1740.8141324941