Molecule SMILES: C1CC2(C1)COC2
Rotational constants A, B, C (GHz): 5.83701, 1.95784, 1.95758
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 738.4633
Zero-point vibrational energy (Hartree): 0.149202
Internal energy at 0 K (Hartree): -309.6832
Internal energy at 298.15 K (Hartree): -309.676561
Enthalpy at 298.15 K (Hartree): -309.675617
Free energy at 298.15 K (Hartree): -309.714215
Heat capacity at 298.15 K (cal/mol K): 24.578
Atomization energy at 0 K (kcal/mol): -1590.897839831
Atomization energy at 298.15 K (kcal/mol): -1601.840969282
Atomization enthalpy at 298.15 K (kcal/mol): -1611.325140308
Atomization free energy at 298.15 K (kcal/mol): -1479.3593700991