Molecule SMILES: C1CN2C(=C1)CNC2=O
Rotational constants A, B, C (GHz): 3.03937, 1.67114, 1.10733
Dipole moment mu (Debye): 3.5217
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1056.0688
Zero-point vibrational energy (Hartree): 0.139591
Internal energy at 0 K (Hartree): -418.068375
Internal energy at 298.15 K (Hartree): -418.060951
Enthalpy at 298.15 K (Hartree): -418.060007
Free energy at 298.15 K (Hartree): -418.100471
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1727.694174322
Atomization energy at 298.15 K (kcal/mol): -1738.1447092081
Atomization enthalpy at 298.15 K (kcal/mol): -1747.627625216
Atomization free energy at 298.15 K (kcal/mol): -1611.334552943