Molecule SMILES: CN(C)C(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.99051, 1.51311, 1.04321
Dipole moment mu (Debye): 6.3308
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1194.8713
Zero-point vibrational energy (Hartree): 0.146328
Internal energy at 0 K (Hartree): -435.294843
Internal energy at 298.15 K (Hartree): -435.284789
Enthalpy at 298.15 K (Hartree): -435.283845
Free energy at 298.15 K (Hartree): -435.329824
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -1720.858091276
Atomization energy at 298.15 K (kcal/mol): -1730.546202727
Atomization enthalpy at 298.15 K (kcal/mol): -1740.62211474
Atomization free energy at 298.15 K (kcal/mol): -1599.315245557