Molecule SMILES: C(C1CC1)C1OC2CC12
Rotational constants A, B, C (GHz): 4.9264, 0.84613, 0.81828
Dipole moment mu (Debye): 1.4787
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1488.3461
Zero-point vibrational energy (Hartree): 0.182713
Internal energy at 0 K (Hartree): -387.030907
Internal energy at 298.15 K (Hartree): -387.022508
Enthalpy at 298.15 K (Hartree): -387.021564
Free energy at 298.15 K (Hartree): -387.064664
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -2001.0483898841
Atomization energy at 298.15 K (kcal/mol): -2014.4425694891
Atomization enthalpy at 298.15 K (kcal/mol): -2026.297469517
Atomization free energy at 298.15 K (kcal/mol): -1859.6053512481