Molecule SMILES: C1C2CCCCC1O2
Rotational constants A, B, C (GHz): 2.80149, 2.51229, 1.76325
Dipole moment mu (Debye): 1.555
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 838.1026
Zero-point vibrational energy (Hartree): 0.18083
Internal energy at 0 K (Hartree): -349.008921
Internal energy at 298.15 K (Hartree): -349.002282
Enthalpy at 298.15 K (Hartree): -349.001338
Free energy at 298.15 K (Hartree): -349.039234
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1891.100027958
Atomization energy at 298.15 K (kcal/mol): -1904.70944315
Atomization enthalpy at 298.15 K (kcal/mol): -1915.971974682
Atomization free energy at 298.15 K (kcal/mol): -1756.6229667311