Molecule SMILES: CC12C3C1C1(C)OC3C21
Rotational constants A, B, C (GHz): 3.11746, 1.67902, 1.38533
Dipole moment mu (Debye): 1.8468
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1002.8135
Zero-point vibrational energy (Hartree): 0.158763
Internal energy at 0 K (Hartree): -385.822313
Internal energy at 298.15 K (Hartree): -385.814743
Enthalpy at 298.15 K (Hartree): -385.813799
Free energy at 298.15 K (Hartree): -385.853792
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1870.4963974521
Atomization energy at 298.15 K (kcal/mol): -1882.6336765301
Atomization enthalpy at 298.15 K (kcal/mol): -1893.302584548
Atomization free energy at 298.15 K (kcal/mol): -1740.9948550861