Molecule SMILES: CCCC1OCCC1=O
Rotational constants A, B, C (GHz): 2.8584, 0.98605, 0.80702
Dipole moment mu (Debye): 1.7871
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1494.3936
Zero-point vibrational energy (Hartree): 0.181825
Internal energy at 0 K (Hartree): -424.258497
Internal energy at 298.15 K (Hartree): -424.249023
Enthalpy at 298.15 K (Hartree): -424.248079
Free energy at 298.15 K (Hartree): -424.293654
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -2007.187310431
Atomization energy at 298.15 K (kcal/mol): -2019.9062903521
Atomization enthalpy at 298.15 K (kcal/mol): -2031.7611903801
Atomization free energy at 298.15 K (kcal/mol): -1866.366760723