Molecule SMILES: C1C2OC3C4CC3C4C12
Rotational constants A, B, C (GHz): 3.63047, 1.71438, 1.47446
Dipole moment mu (Debye): 1.2502
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 936.4581
Zero-point vibrational energy (Hartree): 0.162664
Internal energy at 0 K (Hartree): -385.828822
Internal energy at 298.15 K (Hartree): -385.822593
Enthalpy at 298.15 K (Hartree): -385.821649
Free energy at 298.15 K (Hartree): -385.859035
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1874.5808535331
Atomization energy at 298.15 K (kcal/mol): -1887.55962218
Atomization enthalpy at 298.15 K (kcal/mol): -1898.228530198
Atomization free energy at 298.15 K (kcal/mol): -1744.284884773