Molecule SMILES: CCCC(N)C(=O)OC
Rotational constants A, B, C (GHz): 2.71718, 0.81613, 0.69236
Dipole moment mu (Debye): 2.1301
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1731.8014
Zero-point vibrational energy (Hartree): 0.192366
Internal energy at 0 K (Hartree): -441.51827
Internal energy at 298.15 K (Hartree): -441.506991
Enthalpy at 298.15 K (Hartree): -441.506047
Free energy at 298.15 K (Hartree): -441.555796
Heat capacity at 298.15 K (cal/mol K): 39.027
Atomization energy at 0 K (kcal/mol): -2021.25041463
Atomization energy at 298.15 K (kcal/mol): -2033.7246660411
Atomization enthalpy at 298.15 K (kcal/mol): -2046.1725620741
Atomization free energy at 298.15 K (kcal/mol): -1874.922845938