Molecule SMILES: CCCOC(=O)NC
Rotational constants A, B, C (GHz): 7.62721, 0.79667, 0.73453
Dipole moment mu (Debye): 2.4093
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1578.1656
Zero-point vibrational energy (Hartree): 0.163924
Internal energy at 0 K (Hartree): -402.251177
Internal energy at 298.15 K (Hartree): -402.241039
Enthalpy at 298.15 K (Hartree): -402.240095
Free energy at 298.15 K (Hartree): -402.287717
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1757.837824155
Atomization energy at 298.15 K (kcal/mol): -1768.361777594
Atomization enthalpy at 298.15 K (kcal/mol): -1779.031313121
Atomization free energy at 298.15 K (kcal/mol): -1633.389611766