Molecule SMILES: OC1CC2CCC1OC2
Rotational constants A, B, C (GHz): 2.42728, 1.62618, 1.61086
Dipole moment mu (Debye): 2.0999
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 997.9715
Zero-point vibrational energy (Hartree): 0.18607
Internal energy at 0 K (Hartree): -424.243358
Internal energy at 298.15 K (Hartree): -424.235543
Enthalpy at 298.15 K (Hartree): -424.234599
Free energy at 298.15 K (Hartree): -424.275816
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1997.6874516801
Atomization energy at 298.15 K (kcal/mol): -2011.447469032
Atomization enthalpy at 298.15 K (kcal/mol): -2023.30236906
Atomization free energy at 298.15 K (kcal/mol): -1855.173255181