Molecule SMILES: CCOC12CC1C(C)C2
Rotational constants A, B, C (GHz): 4.77758, 0.8277, 0.78776
Dipole moment mu (Debye): 0.7713
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1589.5012
Zero-point vibrational energy (Hartree): 0.204291
Internal energy at 0 K (Hartree): -388.261035
Internal energy at 298.15 K (Hartree): -388.251205
Enthalpy at 298.15 K (Hartree): -388.250261
Free energy at 298.15 K (Hartree): -388.296072
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -2145.113161122
Atomization energy at 298.15 K (kcal/mol): -2159.3864808361
Atomization enthalpy at 298.15 K (kcal/mol): -2172.427372874
Atomization free energy at 298.15 K (kcal/mol): -1991.102372234