Molecule SMILES: C(C1CO1)C1CCCC1
Rotational constants A, B, C (GHz): 4.17427, 0.84713, 0.74648
Dipole moment mu (Debye): 1.6424
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1580.0156
Zero-point vibrational energy (Hartree): 0.207003
Internal energy at 0 K (Hartree): -388.287795
Internal energy at 298.15 K (Hartree): -388.278597
Enthalpy at 298.15 K (Hartree): -388.277652
Free energy at 298.15 K (Hartree): -388.323296
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -2161.9053019621
Atomization energy at 298.15 K (kcal/mol): -2176.575207364
Atomization enthalpy at 298.15 K (kcal/mol): -2189.615471893
Atomization free energy at 298.15 K (kcal/mol): -2008.18567725