Molecule SMILES: CC1CCCOC1CO
Rotational constants A, B, C (GHz): 2.44465, 1.29552, 0.98913
Dipole moment mu (Debye): 2.514
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1292.0016
Zero-point vibrational energy (Hartree): 0.207198
Internal energy at 0 K (Hartree): -425.439488
Internal energy at 298.15 K (Hartree): -425.430248
Enthalpy at 298.15 K (Hartree): -425.429304
Free energy at 298.15 K (Hartree): -425.473122
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -2120.4181719361
Atomization energy at 298.15 K (kcal/mol): -2135.0610944511
Atomization enthalpy at 298.15 K (kcal/mol): -2148.101986489
Atomization free energy at 298.15 K (kcal/mol): -1965.270964249