Molecule SMILES: CC1C2C1(C)OC2(C)C
Rotational constants A, B, C (GHz): 2.58589, 1.34493, 1.08809
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1262.5614
Zero-point vibrational energy (Hartree): 0.202614
Internal energy at 0 K (Hartree): -388.274771
Internal energy at 298.15 K (Hartree): -388.264639
Enthalpy at 298.15 K (Hartree): -388.263694
Free energy at 298.15 K (Hartree): -388.308711
Heat capacity at 298.15 K (cal/mol K): 39.01
Atomization energy at 0 K (kcal/mol): -2153.732624746
Atomization energy at 298.15 K (kcal/mol): -2167.8164367421
Atomization enthalpy at 298.15 K (kcal/mol): -2180.856701271
Atomization free energy at 298.15 K (kcal/mol): -1999.0334584851