Molecule SMILES: CC1CCOC2CC12
Rotational constants A, B, C (GHz): 3.05196, 2.10946, 1.44477
Dipole moment mu (Debye): 1.4189
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 925.2775
Zero-point vibrational energy (Hartree): 0.178827
Internal energy at 0 K (Hartree): -348.999554
Internal energy at 298.15 K (Hartree): -348.992099
Enthalpy at 298.15 K (Hartree): -348.991155
Free energy at 298.15 K (Hartree): -349.030925
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1885.222151155
Atomization energy at 298.15 K (kcal/mol): -1898.3195190031
Atomization enthalpy at 298.15 K (kcal/mol): -1909.582050535
Atomization free energy at 298.15 K (kcal/mol): -1751.4089944501