Molecule SMILES: C1CC2OC3CC1C2C3
Rotational constants A, B, C (GHz): 2.77322, 1.95685, 1.6977
Dipole moment mu (Debye): 1.5255
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 919.4808
Zero-point vibrational energy (Hartree): 0.18813
Internal energy at 0 K (Hartree): -387.126456
Internal energy at 298.15 K (Hartree): -387.120037
Enthalpy at 298.15 K (Hartree): -387.119093
Free energy at 298.15 K (Hartree): -387.156998
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -2061.0062473251
Atomization energy at 298.15 K (kcal/mol): -2075.6428947501
Atomization enthalpy at 298.15 K (kcal/mol): -2087.497794778
Atomization free energy at 298.15 K (kcal/mol): -1917.545767254