Molecule SMILES: CN1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 3.20422, 2.31691, 1.71782
Dipole moment mu (Debye): 3.6918
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 812.0347
Zero-point vibrational energy (Hartree): 0.144226
Internal energy at 0 K (Hartree): -363.872054
Internal energy at 298.15 K (Hartree): -363.865101
Enthalpy at 298.15 K (Hartree): -363.864157
Free energy at 298.15 K (Hartree): -363.903318
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1656.953202225
Atomization energy at 298.15 K (kcal/mol): -1667.69929385
Atomization enthalpy at 298.15 K (kcal/mol): -1677.182837367
Atomization free energy at 298.15 K (kcal/mol): -1542.821237796