Molecule SMILES: OC1CC(C2CN2)C1=O
Rotational constants A, B, C (GHz): 3.78427, 0.982, 0.83435
Dipole moment mu (Debye): 1.9577
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1360.6777
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -439.052008
Internal energy at 298.15 K (Hartree): -439.043028
Enthalpy at 298.15 K (Hartree): -439.042084
Free energy at 298.15 K (Hartree): -439.086587
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1729.3520531001
Atomization energy at 298.15 K (kcal/mol): -1739.7147367261
Atomization enthalpy at 298.15 K (kcal/mol): -1749.790648739
Atomization free energy at 298.15 K (kcal/mol): -1607.9171389291