Molecule SMILES: CC12CN3C1CC(=O)C23
Rotational constants A, B, C (GHz): 2.82959, 1.59208, 1.4226
Dipole moment mu (Debye): 3.5011
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 993.1291
Zero-point vibrational energy (Hartree): 0.148437
Internal energy at 0 K (Hartree): -401.909319
Internal energy at 298.15 K (Hartree): -401.901966
Enthalpy at 298.15 K (Hartree): -401.901021
Free energy at 298.15 K (Hartree): -401.940932
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1776.489274162
Atomization energy at 298.15 K (kcal/mol): -1787.8735424401
Atomization enthalpy at 298.15 K (kcal/mol): -1797.948826944
Atomization free energy at 298.15 K (kcal/mol): -1653.449191969