Molecule SMILES: CC1(CO)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.62522, 1.49985, 1.26771
Dipole moment mu (Debye): 3.6883
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1056.883
Zero-point vibrational energy (Hartree): 0.146739
Internal energy at 0 K (Hartree): -439.061082
Internal energy at 298.15 K (Hartree): -439.05237
Enthalpy at 298.15 K (Hartree): -439.051426
Free energy at 298.15 K (Hartree): -439.094165
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1735.0460697661
Atomization energy at 298.15 K (kcal/mol): -1745.576925804
Atomization enthalpy at 298.15 K (kcal/mol): -1755.652837817
Atomization free energy at 298.15 K (kcal/mol): -1612.672402131