Molecule SMILES: CCC1(O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.45519, 1.47124, 1.31079
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1074.526
Zero-point vibrational energy (Hartree): 0.145823
Internal energy at 0 K (Hartree): -439.060431
Internal energy at 298.15 K (Hartree): -439.051429
Enthalpy at 298.15 K (Hartree): -439.050485
Free energy at 298.15 K (Hartree): -439.093996
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1734.6375614071
Atomization energy at 298.15 K (kcal/mol): -1744.986439835
Atomization enthalpy at 298.15 K (kcal/mol): -1755.062351848
Atomization free energy at 298.15 K (kcal/mol): -1612.56635311