Molecule SMILES: COC1C(C)C1C
Rotational constants A, B, C (GHz): 3.53355, 2.13528, 1.73371
Dipole moment mu (Debye): 0.9979
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 840.2918
Zero-point vibrational energy (Hartree): 0.16992
Internal energy at 0 K (Hartree): -310.897519
Internal energy at 298.15 K (Hartree): -310.888879
Enthalpy at 298.15 K (Hartree): -310.887935
Free energy at 298.15 K (Hartree): -310.930154
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1725.042321288
Atomization energy at 298.15 K (kcal/mol): -1736.506910718
Atomization enthalpy at 298.15 K (kcal/mol): -1747.177073754
Atomization free energy at 298.15 K (kcal/mol): -1601.149454364