Molecule SMILES: CCCN=C(N)NC=O
Rotational constants A, B, C (GHz): 4.90938, 0.66453, 0.62317
Dipole moment mu (Debye): 0.8845
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1826.8895
Zero-point vibrational energy (Hartree): 0.170614
Internal energy at 0 K (Hartree): -436.512717
Internal energy at 298.15 K (Hartree): -436.50247
Enthalpy at 298.15 K (Hartree): -436.501526
Free energy at 298.15 K (Hartree): -436.54884
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -1857.233367228
Atomization energy at 298.15 K (kcal/mol): -1868.57747493
Atomization enthalpy at 298.15 K (kcal/mol): -1879.839378953
Atomization free energy at 298.15 K (kcal/mol): -1723.036175015