Molecule SMILES: CCCC1COC(=O)C1
Rotational constants A, B, C (GHz): 5.35863, 0.71167, 0.65184
Dipole moment mu (Debye): 4.6575
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1732.8518
Zero-point vibrational energy (Hartree): 0.182949
Internal energy at 0 K (Hartree): -424.285953
Internal energy at 298.15 K (Hartree): -424.276659
Enthalpy at 298.15 K (Hartree): -424.275714
Free energy at 298.15 K (Hartree): -424.320797
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -2024.4161975351
Atomization energy at 298.15 K (kcal/mol): -2037.2481290761
Atomization enthalpy at 298.15 K (kcal/mol): -2049.102401595
Atomization free energy at 298.15 K (kcal/mol): -1883.3992375101