Molecule SMILES: CC1(O)CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.52041, 1.68281, 1.34832
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1013.8563
Zero-point vibrational energy (Hartree): 0.147249
Internal energy at 0 K (Hartree): -439.092044
Internal energy at 298.15 K (Hartree): -439.08368
Enthalpy at 298.15 K (Hartree): -439.082736
Free energy at 298.15 K (Hartree): -439.124892
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1754.4750034241
Atomization energy at 298.15 K (kcal/mol): -1765.2242325941
Atomization enthalpy at 298.15 K (kcal/mol): -1775.300144607
Atomization free energy at 298.15 K (kcal/mol): -1631.953871174