Molecule SMILES: CCCC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.81926, 1.05292, 0.90154
Dipole moment mu (Debye): 3.9367
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1317.8265
Zero-point vibrational energy (Hartree): 0.163848
Internal energy at 0 K (Hartree): -402.243536
Internal energy at 298.15 K (Hartree): -402.233777
Enthalpy at 298.15 K (Hartree): -402.232832
Free energy at 298.15 K (Hartree): -402.278541
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1753.0430278861
Atomization energy at 298.15 K (kcal/mol): -1763.804807236
Atomization enthalpy at 298.15 K (kcal/mol): -1774.473715254
Atomization free energy at 298.15 K (kcal/mol): -1627.6315891821