Molecule SMILES: C(CC1CCO1)C1CO1
Rotational constants A, B, C (GHz): 4.74567, 0.67733, 0.66148
Dipole moment mu (Debye): 2.0004
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1760.9848
Zero-point vibrational energy (Hartree): 0.182023
Internal energy at 0 K (Hartree): -424.184295
Internal energy at 298.15 K (Hartree): -424.175028
Enthalpy at 298.15 K (Hartree): -424.174084
Free energy at 298.15 K (Hartree): -424.220043
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1960.6248876131
Atomization energy at 298.15 K (kcal/mol): -1973.4737618971
Atomization enthalpy at 298.15 K (kcal/mol): -1985.328661925
Atomization free energy at 298.15 K (kcal/mol): -1820.175195724