Molecule SMILES: C1C(CO1)CCCO
Rotational constants A, B, C (GHz): 6.75565, 0.74633, 0.70925
Dipole moment mu (Debye): 2.4633
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1576.9998
Zero-point vibrational energy (Hartree): 0.176497
Internal energy at 0 K (Hartree): -386.111209
Internal energy at 298.15 K (Hartree): -386.102
Enthalpy at 298.15 K (Hartree): -386.101056
Free energy at 298.15 K (Hartree): -386.146619
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1818.610815787
Atomization energy at 298.15 K (kcal/mol): -1830.60690534
Atomization enthalpy at 298.15 K (kcal/mol): -1841.869436872
Atomization free energy at 298.15 K (kcal/mol): -1687.0761442611