Molecule SMILES: C(C=O)NCC#N
Rotational constants A, B, C (GHz): 14.81852, 0.91712, 0.88127
Dipole moment mu (Debye): 2.3616
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1184.4021
Zero-point vibrational energy (Hartree): 0.100399
Internal energy at 0 K (Hartree): -340.635024
Internal energy at 298.15 K (Hartree): -340.627255
Enthalpy at 298.15 K (Hartree): -340.626311
Free energy at 298.15 K (Hartree): -340.668053
Heat capacity at 298.15 K (cal/mol K): 25.201
Atomization energy at 0 K (kcal/mol): -1263.801243473
Atomization energy at 298.15 K (kcal/mol): -1270.47982176
Atomization enthalpy at 298.15 K (kcal/mol): -1277.592008766
Atomization free energy at 298.15 K (kcal/mol): -1179.652286573