Molecule SMILES: CC1CC2OC12C
Rotational constants A, B, C (GHz): 3.65538, 2.78002, 2.10152
Dipole moment mu (Debye): 1.8257
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 711.1745
Zero-point vibrational energy (Hartree): 0.147348
Internal energy at 0 K (Hartree): -309.693471
Internal energy at 298.15 K (Hartree): -309.686309
Enthalpy at 298.15 K (Hartree): -309.685365
Free energy at 298.15 K (Hartree): -309.724089
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1597.34298477
Atomization energy at 298.15 K (kcal/mol): -1607.957927014
Atomization enthalpy at 298.15 K (kcal/mol): -1617.44209804
Atomization free energy at 298.15 K (kcal/mol): -1485.555393965