Molecule SMILES: CC1CC2COC(C1)O2
Rotational constants A, B, C (GHz): 2.46222, 1.68982, 1.62742
Dipole moment mu (Debye): 1.4754
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 990.1638
Zero-point vibrational energy (Hartree): 0.185879
Internal energy at 0 K (Hartree): -424.247665
Internal energy at 298.15 K (Hartree): -424.24012
Enthalpy at 298.15 K (Hartree): -424.239176
Free energy at 298.15 K (Hartree): -424.279221
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -2000.3901329431
Atomization energy at 298.15 K (kcal/mol): -2014.3195777251
Atomization enthalpy at 298.15 K (kcal/mol): -2026.174477753
Atomization free energy at 298.15 K (kcal/mol): -1857.3099233261