Molecule SMILES: CCCN1CCNC1=O
Rotational constants A, B, C (GHz): 3.11219, 1.01894, 0.83333
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1449.7074
Zero-point vibrational energy (Hartree): 0.184532
Internal energy at 0 K (Hartree): -420.465516
Internal energy at 298.15 K (Hartree): -420.456088
Enthalpy at 298.15 K (Hartree): -420.455144
Free energy at 298.15 K (Hartree): -420.500853
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1976.218486263
Atomization energy at 298.15 K (kcal/mol): -1988.9657040891
Atomization enthalpy at 298.15 K (kcal/mol): -2000.820604117
Atomization free energy at 298.15 K (kcal/mol): -1835.150698009