Molecule SMILES: CC12CN3C1C2C3CO
Rotational constants A, B, C (GHz): 4.66088, 1.09201, 1.00136
Dipole moment mu (Debye): 3.2894
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1239.801
Zero-point vibrational energy (Hartree): 0.171615
Internal energy at 0 K (Hartree): -403.071838
Internal energy at 298.15 K (Hartree): -403.063672
Enthalpy at 298.15 K (Hartree): -403.062728
Free energy at 298.15 K (Hartree): -403.104308
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1878.1287894191
Atomization energy at 298.15 K (kcal/mol): -1890.7799983681
Atomization enthalpy at 298.15 K (kcal/mol): -1902.041902391
Atomization free energy at 298.15 K (kcal/mol): -1742.255520667