Molecule SMILES: CC12CN(C1)C2(C)C=O
Rotational constants A, B, C (GHz): 2.29316, 1.50035, 1.43689
Dipole moment mu (Debye): 3.867
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1074.0672
Zero-point vibrational energy (Hartree): 0.169185
Internal energy at 0 K (Hartree): -403.076406
Internal energy at 298.15 K (Hartree): -403.067383
Enthalpy at 298.15 K (Hartree): -403.066439
Free energy at 298.15 K (Hartree): -403.109915
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -1880.9952505311
Atomization energy at 298.15 K (kcal/mol): -1893.1086842671
Atomization enthalpy at 298.15 K (kcal/mol): -1904.37058829
Atomization free energy at 298.15 K (kcal/mol): -1745.77396363