Molecule SMILES: CCC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.58163, 1.30296, 1.26795
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1187.972
Zero-point vibrational energy (Hartree): 0.208314
Internal energy at 0 K (Hartree): -388.289577
Internal energy at 298.15 K (Hartree): -388.281063
Enthalpy at 298.15 K (Hartree): -388.280119
Free energy at 298.15 K (Hartree): -388.322766
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -2163.0235230001
Atomization energy at 298.15 K (kcal/mol): -2178.1226445581
Atomization enthalpy at 298.15 K (kcal/mol): -2191.163536596
Atomization free energy at 298.15 K (kcal/mol): -2007.8530974801