Molecule SMILES: C1CN2C1=CCNC2=O
Rotational constants A, B, C (GHz): 2.43507, 1.99258, 1.13327
Dipole moment mu (Debye): 3.4266
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1041.2672
Zero-point vibrational energy (Hartree): 0.139084
Internal energy at 0 K (Hartree): -418.043692
Internal energy at 298.15 K (Hartree): -418.036171
Enthalpy at 298.15 K (Hartree): -418.035227
Free energy at 298.15 K (Hartree): -418.075787
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1712.2053696751
Atomization energy at 298.15 K (kcal/mol): -1722.5950361881
Atomization enthalpy at 298.15 K (kcal/mol): -1732.077952196
Atomization free energy at 298.15 K (kcal/mol): -1595.845120787