Molecule SMILES: COC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.82729, 1.52779, 1.34517
Dipole moment mu (Debye): 1.1117
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1053.2371
Zero-point vibrational energy (Hartree): 0.173669
Internal energy at 0 K (Hartree): -386.115138
Internal energy at 298.15 K (Hartree): -386.105321
Enthalpy at 298.15 K (Hartree): -386.104377
Free energy at 298.15 K (Hartree): -386.149041
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1821.0762986481
Atomization energy at 298.15 K (kcal/mol): -1832.6908627291
Atomization enthalpy at 298.15 K (kcal/mol): -1843.953394261
Atomization free energy at 298.15 K (kcal/mol): -1688.5959710591