Molecule SMILES: C(CC(=N)NC=O)C#N
Rotational constants A, B, C (GHz): 6.95713, 0.62349, 0.57624
Dipole moment mu (Debye): 4.1648
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1779.8047
Zero-point vibrational energy (Hartree): 0.124181
Internal energy at 0 K (Hartree): -434.11763
Internal energy at 298.15 K (Hartree): -434.108311
Enthalpy at 298.15 K (Hartree): -434.107366
Free energy at 298.15 K (Hartree): -434.153191
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1609.997958773
Atomization energy at 298.15 K (kcal/mol): -1618.370183851
Atomization enthalpy at 298.15 K (kcal/mol): -1627.259476345
Atomization free energy at 298.15 K (kcal/mol): -1502.190030046