Molecule SMILES: CCN(CC#N)C=O
Rotational constants A, B, C (GHz): 2.17396, 1.7678, 1.09827
Dipole moment mu (Debye): 4.2056
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1078.9475
Zero-point vibrational energy (Hartree): 0.129791
Internal energy at 0 K (Hartree): -379.958191
Internal energy at 298.15 K (Hartree): -379.949421
Enthalpy at 298.15 K (Hartree): -379.948476
Free energy at 298.15 K (Hartree): -379.992643
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1562.400773614
Atomization energy at 298.15 K (kcal/mol): -1571.117501133
Atomization enthalpy at 298.15 K (kcal/mol): -1580.007421136
Atomization free energy at 298.15 K (kcal/mol): -1456.646681844