Molecule SMILES: OC1C2C1C1CCCC21
Rotational constants A, B, C (GHz): 3.01969, 1.29005, 1.26601
Dipole moment mu (Debye): 1.6292
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1124.0427
Zero-point vibrational energy (Hartree): 0.184556
Internal energy at 0 K (Hartree): -387.060332
Internal energy at 298.15 K (Hartree): -387.052346
Enthalpy at 298.15 K (Hartree): -387.051402
Free energy at 298.15 K (Hartree): -387.092717
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -2019.5128422091
Atomization energy at 298.15 K (kcal/mol): -2033.1661830311
Atomization enthalpy at 298.15 K (kcal/mol): -2045.021083059
Atomization free energy at 298.15 K (kcal/mol): -1877.2088612251