Molecule SMILES: CCCN=C(C=O)NC
Rotational constants A, B, C (GHz): 2.4328, 0.85533, 0.67137
Dipole moment mu (Debye): 0.5865
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1736.5063
Zero-point vibrational energy (Hartree): 0.179997
Internal energy at 0 K (Hartree): -420.419829
Internal energy at 298.15 K (Hartree): -420.408637
Enthalpy at 298.15 K (Hartree): -420.407693
Free energy at 298.15 K (Hartree): -420.457833
Heat capacity at 298.15 K (cal/mol K): 38.166
Atomization energy at 0 K (kcal/mol): -1947.54948258
Atomization energy at 298.15 K (kcal/mol): -1959.18977453
Atomization enthalpy at 298.15 K (kcal/mol): -1971.044674558
Atomization free energy at 298.15 K (kcal/mol): -1808.155260829