Molecule SMILES: OC1CC2(C1)CCCO2
Rotational constants A, B, C (GHz): 4.17388, 1.00049, 0.9551
Dipole moment mu (Debye): 1.8307
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1310.9746
Zero-point vibrational energy (Hartree): 0.183276
Internal energy at 0 K (Hartree): -424.224515
Internal energy at 298.15 K (Hartree): -424.215994
Enthalpy at 298.15 K (Hartree): -424.21505
Free energy at 298.15 K (Hartree): -424.257953
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1985.8632995931
Atomization energy at 298.15 K (kcal/mol): -1999.1802955911
Atomization enthalpy at 298.15 K (kcal/mol): -2011.035195619
Atomization free energy at 298.15 K (kcal/mol): -1843.964061914