Molecule SMILES: CC12C3CC1(CN23)C=O
Rotational constants A, B, C (GHz): 2.7122, 1.4922, 1.31204
Dipole moment mu (Debye): 1.3418
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1044.4123
Zero-point vibrational energy (Hartree): 0.146958
Internal energy at 0 K (Hartree): -401.895313
Internal energy at 298.15 K (Hartree): -401.8872
Enthalpy at 298.15 K (Hartree): -401.886256
Free energy at 298.15 K (Hartree): -401.928228
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1767.7003831081
Atomization energy at 298.15 K (kcal/mol): -1778.6077445461
Atomization enthalpy at 298.15 K (kcal/mol): -1788.683656559
Atomization free energy at 298.15 K (kcal/mol): -1645.4773176331