Molecule SMILES: OC1CCC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.48818, 0.96623, 0.86969
Dipole moment mu (Debye): 3.0144
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1393.302
Zero-point vibrational energy (Hartree): 0.183047
Internal energy at 0 K (Hartree): -424.214867
Internal energy at 298.15 K (Hartree): -424.205881
Enthalpy at 298.15 K (Hartree): -424.204936
Free energy at 298.15 K (Hartree): -424.250115
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1979.8090927611
Atomization energy at 298.15 K (kcal/mol): -1992.834297074
Atomization enthalpy at 298.15 K (kcal/mol): -2004.688569593
Atomization free energy at 298.15 K (kcal/mol): -1839.045646372