Molecule SMILES: CC1N(C)CCNC1=O
Rotational constants A, B, C (GHz): 2.15027, 1.7274, 1.02264
Dipole moment mu (Debye): 3.6368
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1196.7398
Zero-point vibrational energy (Hartree): 0.184187
Internal energy at 0 K (Hartree): -420.442766
Internal energy at 298.15 K (Hartree): -420.433721
Enthalpy at 298.15 K (Hartree): -420.432777
Free energy at 298.15 K (Hartree): -420.47652
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1961.942656513
Atomization energy at 298.15 K (kcal/mol): -1974.930210286
Atomization enthalpy at 298.15 K (kcal/mol): -1986.785110314
Atomization free energy at 298.15 K (kcal/mol): -1819.881521512