Molecule SMILES: CC1C2C(C3CN23)C1=O
Rotational constants A, B, C (GHz): 2.84686, 1.58858, 1.26332
Dipole moment mu (Debye): 1.1757
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1036.2387
Zero-point vibrational energy (Hartree): 0.147555
Internal energy at 0 K (Hartree): -401.891132
Internal energy at 298.15 K (Hartree): -401.883374
Enthalpy at 298.15 K (Hartree): -401.88243
Free energy at 298.15 K (Hartree): -401.923366
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1765.0767679791
Atomization energy at 298.15 K (kcal/mol): -1776.2068951121
Atomization enthalpy at 298.15 K (kcal/mol): -1786.282807125
Atomization free energy at 298.15 K (kcal/mol): -1642.4263688751