Molecule SMILES: CC12CCCC1OCO2
Rotational constants A, B, C (GHz): 2.12262, 1.93921, 1.47082
Dipole moment mu (Debye): 1.4012
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1021.0541
Zero-point vibrational energy (Hartree): 0.184349
Internal energy at 0 K (Hartree): -424.253575
Internal energy at 298.15 K (Hartree): -424.245447
Enthalpy at 298.15 K (Hartree): -424.244502
Free energy at 298.15 K (Hartree): -424.286398
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -2004.0987111331
Atomization energy at 298.15 K (kcal/mol): -2017.6623181681
Atomization enthalpy at 298.15 K (kcal/mol): -2029.5165906871
Atomization free energy at 298.15 K (kcal/mol): -1861.8135554191