Molecule SMILES: CC12CC3C1C(C=O)N23
Rotational constants A, B, C (GHz): 3.19143, 1.52312, 1.23244
Dipole moment mu (Debye): 1.98
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1036.5681
Zero-point vibrational energy (Hartree): 0.146144
Internal energy at 0 K (Hartree): -401.859807
Internal energy at 298.15 K (Hartree): -401.851775
Enthalpy at 298.15 K (Hartree): -401.850831
Free energy at 298.15 K (Hartree): -401.892578
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1745.4200485541
Atomization energy at 298.15 K (kcal/mol): -1756.3782382211
Atomization enthalpy at 298.15 K (kcal/mol): -1766.454150234
Atomization free energy at 298.15 K (kcal/mol): -1623.1066217831