Molecule SMILES: CCCCOC(=O)N
Rotational constants A, B, C (GHz): 7.40822, 0.71263, 0.66089
Dipole moment mu (Debye): 2.4258
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1694.0018
Zero-point vibrational energy (Hartree): 0.164357
Internal energy at 0 K (Hartree): -402.255561
Internal energy at 298.15 K (Hartree): -402.245782
Enthalpy at 298.15 K (Hartree): -402.244838
Free energy at 298.15 K (Hartree): -402.291434
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1760.5888236111
Atomization energy at 298.15 K (kcal/mol): -1771.338052781
Atomization enthalpy at 298.15 K (kcal/mol): -1782.007588308
Atomization free energy at 298.15 K (kcal/mol): -1635.722062719