Molecule SMILES: COC1CC2CC12OC
Rotational constants A, B, C (GHz): 2.2889, 1.40527, 1.02713
Dipole moment mu (Debye): 0.9204
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1256.2369
Zero-point vibrational energy (Hartree): 0.180766
Internal energy at 0 K (Hartree): -424.173473
Internal energy at 298.15 K (Hartree): -424.163907
Enthalpy at 298.15 K (Hartree): -424.162963
Free energy at 298.15 K (Hartree): -424.208056
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -1953.8339852151
Atomization energy at 298.15 K (kcal/mol): -1966.4952343081
Atomization enthalpy at 298.15 K (kcal/mol): -1978.350134336
Atomization free energy at 298.15 K (kcal/mol): -1812.653245341