Molecule SMILES: CC1(C)C2OC1C2(C)C
Rotational constants A, B, C (GHz): 2.66506, 1.5387, 1.12084
Dipole moment mu (Debye): 1.8223
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1190.9102
Zero-point vibrational energy (Hartree): 0.20308
Internal energy at 0 K (Hartree): -388.218345
Internal energy at 298.15 K (Hartree): -388.208647
Enthalpy at 298.15 K (Hartree): -388.207702
Free energy at 298.15 K (Hartree): -388.251891
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -2118.324801912
Atomization energy at 298.15 K (kcal/mol): -2132.680952814
Atomization enthalpy at 298.15 K (kcal/mol): -2145.721217343
Atomization free energy at 298.15 K (kcal/mol): -1963.378397105