Molecule SMILES: C1CC1CCCO
Rotational constants A, B, C (GHz): 9.23702, 0.96152, 0.92435
Dipole moment mu (Debye): 1.311
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1262.8933
Zero-point vibrational energy (Hartree): 0.171138
Internal energy at 0 K (Hartree): -310.902197
Internal energy at 298.15 K (Hartree): -310.89382
Enthalpy at 298.15 K (Hartree): -310.892876
Free energy at 298.15 K (Hartree): -310.935409
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1727.97780839
Atomization energy at 298.15 K (kcal/mol): -1739.607432687
Atomization enthalpy at 298.15 K (kcal/mol): -1750.277595723
Atomization free energy at 298.15 K (kcal/mol): -1604.447014159