Molecule SMILES: CCCN=CNC(=O)C
Rotational constants A, B, C (GHz): 4.73297, 0.58457, 0.52708
Dipole moment mu (Debye): 1.7903
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 2130.6293
Zero-point vibrational energy (Hartree): 0.18052
Internal energy at 0 K (Hartree): -420.455433
Internal energy at 298.15 K (Hartree): -420.444489
Enthalpy at 298.15 K (Hartree): -420.443545
Free energy at 298.15 K (Hartree): -420.49304
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -1969.891313016
Atomization energy at 298.15 K (kcal/mol): -1981.687227198
Atomization enthalpy at 298.15 K (kcal/mol): -1993.542127226
Atomization free energy at 298.15 K (kcal/mol): -1830.247970192