Molecule SMILES: CC12CN3CC(O1)C23
Rotational constants A, B, C (GHz): 4.0942, 2.29573, 1.89533
Dipole moment mu (Debye): 0.8025
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 758.104
Zero-point vibrational energy (Hartree): 0.143114
Internal energy at 0 K (Hartree): -363.794148
Internal energy at 298.15 K (Hartree): -363.787746
Enthalpy at 298.15 K (Hartree): -363.786802
Free energy at 298.15 K (Hartree): -363.824214
Heat capacity at 298.15 K (cal/mol K): 25.95
Atomization energy at 0 K (kcal/mol): -1608.066486071
Atomization energy at 298.15 K (kcal/mol): -1619.1583351551
Atomization enthalpy at 298.15 K (kcal/mol): -1628.641878672
Atomization free energy at 298.15 K (kcal/mol): -1493.18276586