Molecule SMILES: CC12CN3C(CO1)C23
Rotational constants A, B, C (GHz): 3.48167, 2.509, 1.95583
Dipole moment mu (Debye): 0.7078
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 749.8138
Zero-point vibrational energy (Hartree): 0.143533
Internal energy at 0 K (Hartree): -363.819291
Internal energy at 298.15 K (Hartree): -363.812852
Enthalpy at 298.15 K (Hartree): -363.811907
Free energy at 298.15 K (Hartree): -363.849362
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1623.843944858
Atomization energy at 298.15 K (kcal/mol): -1634.9125761091
Atomization enthalpy at 298.15 K (kcal/mol): -1644.395492117
Atomization free energy at 298.15 K (kcal/mol): -1508.963362192