Molecule SMILES: CC(=O)NCCCC=O
Rotational constants A, B, C (GHz): 4.87865, 0.53924, 0.527
Dipole moment mu (Debye): 3.7163
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 2090.0116
Zero-point vibrational energy (Hartree): 0.168042
Internal energy at 0 K (Hartree): -440.334281
Internal energy at 298.15 K (Hartree): -440.323258
Enthalpy at 298.15 K (Hartree): -440.322314
Free energy at 298.15 K (Hartree): -440.373315
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -1906.138281143
Atomization energy at 298.15 K (kcal/mol): -1916.99606937
Atomization enthalpy at 298.15 K (kcal/mol): -1928.257973393
Atomization free energy at 298.15 K (kcal/mol): -1774.127957795