Molecule SMILES: COC1CC1(C)CCO
Rotational constants A, B, C (GHz): 3.46511, 0.74395, 0.74121
Dipole moment mu (Debye): 0.9864
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1673.0328
Zero-point vibrational energy (Hartree): 0.20304
Internal energy at 0 K (Hartree): -425.397172
Internal energy at 298.15 K (Hartree): -425.386233
Enthalpy at 298.15 K (Hartree): -425.385288
Free energy at 298.15 K (Hartree): -425.433319
Heat capacity at 298.15 K (cal/mol K): 39.496
Atomization energy at 0 K (kcal/mol): -2093.8645010921
Atomization energy at 298.15 K (kcal/mol): -2107.441285816
Atomization enthalpy at 298.15 K (kcal/mol): -2120.481550345
Atomization free energy at 298.15 K (kcal/mol): -1940.2942235221