Molecule SMILES: OCCCCC1CO1
Rotational constants A, B, C (GHz): 8.72984, 0.6195, 0.60516
Dipole moment mu (Debye): 1.2033
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1817.7052
Zero-point vibrational energy (Hartree): 0.175542
Internal energy at 0 K (Hartree): -386.113789
Internal energy at 298.15 K (Hartree): -386.104274
Enthalpy at 298.15 K (Hartree): -386.10333
Free energy at 298.15 K (Hartree): -386.149287
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1820.2297890071
Atomization energy at 298.15 K (kcal/mol): -1832.0338608061
Atomization enthalpy at 298.15 K (kcal/mol): -1843.296392338
Atomization free energy at 298.15 K (kcal/mol): -1688.750338273