Molecule SMILES: CC(N)(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 2.92467, 1.04806, 0.9986
Dipole moment mu (Debye): 5.7541
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1255.2736
Zero-point vibrational energy (Hartree): 0.146491
Internal energy at 0 K (Hartree): -435.312703
Internal energy at 298.15 K (Hartree): -435.30248
Enthalpy at 298.15 K (Hartree): -435.301536
Free energy at 298.15 K (Hartree): -435.348541
Heat capacity at 298.15 K (cal/mol K): 37.01
Atomization energy at 0 K (kcal/mol): -1732.065402016
Atomization energy at 298.15 K (kcal/mol): -1741.647464446
Atomization enthalpy at 298.15 K (kcal/mol): -1751.723376459
Atomization free energy at 298.15 K (kcal/mol): -1611.06033151