Molecule SMILES: C(C=O)NC=NCC#N
Rotational constants A, B, C (GHz): 4.09048, 0.74995, 0.65816
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1607.7592
Zero-point vibrational energy (Hartree): 0.122452
Internal energy at 0 K (Hartree): -434.080847
Internal energy at 298.15 K (Hartree): -434.071109
Enthalpy at 298.15 K (Hartree): -434.070165
Free energy at 298.15 K (Hartree): -434.117021
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1586.916295226
Atomization energy at 298.15 K (kcal/mol): -1595.025594033
Atomization enthalpy at 298.15 K (kcal/mol): -1603.915514036
Atomization free energy at 298.15 K (kcal/mol): -1479.4930295161