Molecule SMILES: CCNC(=O)CCCO
Rotational constants A, B, C (GHz): 4.55958, 0.5338, 0.52747
Dipole moment mu (Debye): 4.2612
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 2186.7187
Zero-point vibrational energy (Hartree): 0.192271
Internal energy at 0 K (Hartree): -441.519919
Internal energy at 298.15 K (Hartree): -441.508491
Enthalpy at 298.15 K (Hartree): -441.507547
Free energy at 298.15 K (Hartree): -441.559332
Heat capacity at 298.15 K (cal/mol K): 39.005
Atomization energy at 0 K (kcal/mol): -2022.2851769711
Atomization energy at 298.15 K (kcal/mol): -2034.665929541
Atomization enthalpy at 298.15 K (kcal/mol): -2047.113825574
Atomization free energy at 298.15 K (kcal/mol): -1877.141717762