Molecule SMILES: O=CNC1CCCC1=O
Rotational constants A, B, C (GHz): 2.89345, 1.2021, 0.89173
Dipole moment mu (Debye): 2.5102
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1273.6539
Zero-point vibrational energy (Hartree): 0.148217
Internal energy at 0 K (Hartree): -439.148863
Internal energy at 298.15 K (Hartree): -439.140311
Enthalpy at 298.15 K (Hartree): -439.139367
Free energy at 298.15 K (Hartree): -439.182958
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1790.1294372951
Atomization energy at 298.15 K (kcal/mol): -1800.760694773
Atomization enthalpy at 298.15 K (kcal/mol): -1810.836606786
Atomization free energy at 298.15 K (kcal/mol): -1668.390808768