Molecule SMILES: CC1C2OC1(C)C2(C)C
Rotational constants A, B, C (GHz): 2.39761, 1.41988, 1.31179
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1174.658
Zero-point vibrational energy (Hartree): 0.202784
Internal energy at 0 K (Hartree): -388.241952
Internal energy at 298.15 K (Hartree): -388.231968
Enthalpy at 298.15 K (Hartree): -388.231024
Free energy at 298.15 K (Hartree): -388.275687
Heat capacity at 298.15 K (cal/mol K): 38.704
Atomization energy at 0 K (kcal/mol): -2133.1384068751
Atomization energy at 298.15 K (kcal/mol): -2147.315090203
Atomization enthalpy at 298.15 K (kcal/mol): -2160.355982241
Atomization free energy at 298.15 K (kcal/mol): -1978.310601269