Molecule SMILES: OCC1CCCC1O
Rotational constants A, B, C (GHz): 3.32011, 1.51881, 1.21912
Dipole moment mu (Debye): 1.505
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1048.4048
Zero-point vibrational energy (Hartree): 0.177719
Internal energy at 0 K (Hartree): -386.147281
Internal energy at 298.15 K (Hartree): -386.138483
Enthalpy at 298.15 K (Hartree): -386.137539
Free energy at 298.15 K (Hartree): -386.18156
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1841.2463204351
Atomization energy at 298.15 K (kcal/mol): -1853.5003161871
Atomization enthalpy at 298.15 K (kcal/mol): -1864.762847719
Atomization free energy at 298.15 K (kcal/mol): -1709.0019362301