Molecule SMILES: CC1C2OC2(C)C1(C)C
Rotational constants A, B, C (GHz): 2.09448, 1.66593, 1.28322
Dipole moment mu (Debye): 1.7424
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1154.2125
Zero-point vibrational energy (Hartree): 0.202895
Internal energy at 0 K (Hartree): -388.275303
Internal energy at 298.15 K (Hartree): -388.265283
Enthalpy at 298.15 K (Hartree): -388.264339
Free energy at 298.15 K (Hartree): -388.309032
Heat capacity at 298.15 K (cal/mol K): 38.786
Atomization energy at 0 K (kcal/mol): -2154.0664595341
Atomization energy at 298.15 K (kcal/mol): -2168.220552538
Atomization enthalpy at 298.15 K (kcal/mol): -2181.261444576
Atomization free energy at 298.15 K (kcal/mol): -1999.234888874