Molecule SMILES: C1C2CC3OCC1C23
Rotational constants A, B, C (GHz): 3.26986, 2.77466, 1.99847
Dipole moment mu (Debye): 1.6074
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 740.6251
Zero-point vibrational energy (Hartree): 0.15701
Internal energy at 0 K (Hartree): -347.783848
Internal energy at 298.15 K (Hartree): -347.777838
Enthalpy at 298.15 K (Hartree): -347.776894
Free energy at 298.15 K (Hartree): -347.813882
Heat capacity at 298.15 K (cal/mol K): 24.709
Atomization energy at 0 K (kcal/mol): -1750.207314715
Atomization energy at 298.15 K (kcal/mol): -1762.43432758
Atomization enthalpy at 298.15 K (kcal/mol): -1772.510867102
Atomization free energy at 298.15 K (kcal/mol): -1628.926140249