Molecule SMILES: CC1(CO)C2C3NC3C12
Rotational constants A, B, C (GHz): 3.63118, 1.19894, 1.09953
Dipole moment mu (Debye): 2.0888
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1168.1703
Zero-point vibrational energy (Hartree): 0.170226
Internal energy at 0 K (Hartree): -403.041739
Internal energy at 298.15 K (Hartree): -403.033082
Enthalpy at 298.15 K (Hartree): -403.032138
Free energy at 298.15 K (Hartree): -403.074803
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1859.2413960281
Atomization energy at 298.15 K (kcal/mol): -1871.584498058
Atomization enthalpy at 298.15 K (kcal/mol): -1882.846402081
Atomization free energy at 298.15 K (kcal/mol): -1723.740867622