Molecule SMILES: CCCC1CCO1
Rotational constants A, B, C (GHz): 7.29474, 1.28322, 1.18889
Dipole moment mu (Debye): 1.5606
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1060.587
Zero-point vibrational energy (Hartree): 0.171539
Internal energy at 0 K (Hartree): -310.908555
Internal energy at 298.15 K (Hartree): -310.900574
Enthalpy at 298.15 K (Hartree): -310.89963
Free energy at 298.15 K (Hartree): -310.941315
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1731.967510612
Atomization energy at 298.15 K (kcal/mol): -1743.8456284731
Atomization enthalpy at 298.15 K (kcal/mol): -1754.515791509
Atomization free energy at 298.15 K (kcal/mol): -1608.153082313