Molecule SMILES: OC1(CC2(CN2)C1)C=O
Rotational constants A, B, C (GHz): 3.65879, 1.07589, 0.96894
Dipole moment mu (Debye): 2.307
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1235.037
Zero-point vibrational energy (Hartree): 0.146325
Internal energy at 0 K (Hartree): -439.054138
Internal energy at 298.15 K (Hartree): -439.04567
Enthalpy at 298.15 K (Hartree): -439.044726
Free energy at 298.15 K (Hartree): -439.087317
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1730.6886472701
Atomization energy at 298.15 K (kcal/mol): -1741.372615504
Atomization enthalpy at 298.15 K (kcal/mol): -1751.448527517
Atomization free energy at 298.15 K (kcal/mol): -1608.3752204991