Molecule SMILES: C1CC2C3CCC2C1O3
Rotational constants A, B, C (GHz): 3.19008, 1.68889, 1.67718
Dipole moment mu (Debye): 1.526
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 943.9747
Zero-point vibrational energy (Hartree): 0.187907
Internal energy at 0 K (Hartree): -387.120909
Internal energy at 298.15 K (Hartree): -387.114406
Enthalpy at 298.15 K (Hartree): -387.113462
Free energy at 298.15 K (Hartree): -387.151368
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -2057.525454902
Atomization energy at 298.15 K (kcal/mol): -2072.1093915711
Atomization enthalpy at 298.15 K (kcal/mol): -2083.964291599
Atomization free energy at 298.15 K (kcal/mol): -1914.0128915841