Molecule SMILES: C1CC(C1)C1CCCO1
Rotational constants A, B, C (GHz): 3.76649, 1.01336, 0.96481
Dipole moment mu (Debye): 1.5168
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1360.8142
Zero-point vibrational energy (Hartree): 0.207947
Internal energy at 0 K (Hartree): -388.291977
Internal energy at 298.15 K (Hartree): -388.283265
Enthalpy at 298.15 K (Hartree): -388.282321
Free energy at 298.15 K (Hartree): -388.326324
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -2164.5295446
Atomization energy at 298.15 K (kcal/mol): -2179.5044193761
Atomization enthalpy at 298.15 K (kcal/mol): -2192.545311414
Atomization free energy at 298.15 K (kcal/mol): -2010.0857745021