Molecule SMILES: C(C#N)NC=O
Rotational constants A, B, C (GHz): 11.45832, 1.83316, 1.76977
Dipole moment mu (Debye): 3.6197
Isotropic polarizability alpha (Bohr^3): 44.97
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 652.22
Zero-point vibrational energy (Hartree): 0.073313
Internal energy at 0 K (Hartree): -301.382062
Internal energy at 298.15 K (Hartree): -301.375865
Enthalpy at 298.15 K (Hartree): -301.37492
Free energy at 298.15 K (Hartree): -301.412562
Heat capacity at 298.15 K (cal/mol K): 20.073
Atomization energy at 0 K (kcal/mol): -1009.255982677
Atomization energy at 298.15 K (kcal/mol): -1014.254719371
Atomization enthalpy at 298.15 K (kcal/mol): -1019.587918362
Atomization free energy at 298.15 K (kcal/mol): -946.018135693