Molecule SMILES: CC1CC2COC12
Rotational constants A, B, C (GHz): 4.53168, 2.64487, 2.13072
Dipole moment mu (Debye): 1.6825
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 684.7706
Zero-point vibrational energy (Hartree): 0.149365
Internal energy at 0 K (Hartree): -309.68596
Internal energy at 298.15 K (Hartree): -309.679486
Enthalpy at 298.15 K (Hartree): -309.678542
Free energy at 298.15 K (Hartree): -309.716218
Heat capacity at 298.15 K (cal/mol K): 24.72
Atomization energy at 0 K (kcal/mol): -1592.6297646711
Atomization energy at 298.15 K (kcal/mol): -1603.676433107
Atomization enthalpy at 298.15 K (kcal/mol): -1613.160604133
Atomization free energy at 298.15 K (kcal/mol): -1480.6162706261