Molecule SMILES: CNC(=O)CCCC=O
Rotational constants A, B, C (GHz): 6.30185, 0.50682, 0.48907
Dipole moment mu (Debye): 4.4591
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 2205.0241
Zero-point vibrational energy (Hartree): 0.168253
Internal energy at 0 K (Hartree): -440.331836
Internal energy at 298.15 K (Hartree): -440.320823
Enthalpy at 298.15 K (Hartree): -440.319879
Free energy at 298.15 K (Hartree): -440.370564
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1904.6040216381
Atomization energy at 298.15 K (kcal/mol): -1915.468084955
Atomization enthalpy at 298.15 K (kcal/mol): -1926.729988978
Atomization free energy at 298.15 K (kcal/mol): -1772.401680536