Molecule SMILES: COC12CCC1(C)OC2
Rotational constants A, B, C (GHz): 2.46083, 1.39231, 1.34933
Dipole moment mu (Debye): 1.9343
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1128.5259
Zero-point vibrational energy (Hartree): 0.180507
Internal energy at 0 K (Hartree): -424.19064
Internal energy at 298.15 K (Hartree): -424.181208
Enthalpy at 298.15 K (Hartree): -424.180264
Free energy at 298.15 K (Hartree): -424.224856
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -1964.606432218
Atomization energy at 298.15 K (kcal/mol): -1977.3517675171
Atomization enthalpy at 298.15 K (kcal/mol): -1989.206667545
Atomization free energy at 298.15 K (kcal/mol): -1823.195396541