Molecule SMILES: C1CN1CCCNC=O
Rotational constants A, B, C (GHz): 4.6986, 0.55986, 0.53602
Dipole moment mu (Debye): 2.7189
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 2062.8254
Zero-point vibrational energy (Hartree): 0.182356
Internal energy at 0 K (Hartree): -420.399395
Internal energy at 298.15 K (Hartree): -420.389393
Enthalpy at 298.15 K (Hartree): -420.388449
Free energy at 298.15 K (Hartree): -420.43667
Heat capacity at 298.15 K (cal/mol K): 35.023
Atomization energy at 0 K (kcal/mol): -1934.7269636741
Atomization energy at 298.15 K (kcal/mol): -1947.1139913341
Atomization enthalpy at 298.15 K (kcal/mol): -1958.968891362
Atomization free energy at 298.15 K (kcal/mol): -1794.875287862