Molecule SMILES: C1CC12CCOC2
Rotational constants A, B, C (GHz): 5.2895, 2.25974, 1.9304
Dipole moment mu (Debye): 1.5853
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 718.7398
Zero-point vibrational energy (Hartree): 0.149924
Internal energy at 0 K (Hartree): -309.7076
Internal energy at 298.15 K (Hartree): -309.701045
Enthalpy at 298.15 K (Hartree): -309.700101
Free energy at 298.15 K (Hartree): -309.738517
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1606.2090594311
Atomization energy at 298.15 K (kcal/mol): -1617.2048996381
Atomization enthalpy at 298.15 K (kcal/mol): -1626.689070664
Atomization free energy at 298.15 K (kcal/mol): -1494.609093817