Molecule SMILES: OC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 4.40088, 1.60855, 1.60309
Dipole moment mu (Debye): 1.6158
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 883.2891
Zero-point vibrational energy (Hartree): 0.154664
Internal energy at 0 K (Hartree): -347.736478
Internal energy at 298.15 K (Hartree): -347.729545
Enthalpy at 298.15 K (Hartree): -347.7286
Free energy at 298.15 K (Hartree): -347.767197
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1720.482213385
Atomization energy at 298.15 K (kcal/mol): -1732.130035443
Atomization enthalpy at 298.15 K (kcal/mol): -1742.205947456
Atomization free energy at 298.15 K (kcal/mol): -1599.6308825841