Molecule SMILES: CC1C2N(C)C1C21CO1
Rotational constants A, B, C (GHz): 2.60882, 1.58276, 1.134
Dipole moment mu (Debye): 1.5834
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1135.1213
Zero-point vibrational energy (Hartree): 0.169586
Internal energy at 0 K (Hartree): -403.041659
Internal energy at 298.15 K (Hartree): -403.033178
Enthalpy at 298.15 K (Hartree): -403.032234
Free energy at 298.15 K (Hartree): -403.074119
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1859.191195308
Atomization energy at 298.15 K (kcal/mol): -1871.6447389221
Atomization enthalpy at 298.15 K (kcal/mol): -1882.906642945
Atomization free energy at 298.15 K (kcal/mol): -1723.311651466