Molecule SMILES: CCCOC(=O)N
Rotational constants A, B, C (GHz): 8.17317, 1.17164, 1.04506
Dipole moment mu (Debye): 2.462
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1106.8366
Zero-point vibrational energy (Hartree): 0.135959
Internal energy at 0 K (Hartree): -362.967171
Internal energy at 298.15 K (Hartree): -362.95874
Enthalpy at 298.15 K (Hartree): -362.957795
Free energy at 298.15 K (Hartree): -363.000762
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1483.8121739631
Atomization energy at 298.15 K (kcal/mol): -1492.740999524
Atomization enthalpy at 298.15 K (kcal/mol): -1501.631547036
Atomization free energy at 298.15 K (kcal/mol): -1380.01151771