Molecule SMILES: CC12CCN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.02571, 1.65902, 1.3847
Dipole moment mu (Debye): 4.2608
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 982.9289
Zero-point vibrational energy (Hartree): 0.149198
Internal energy at 0 K (Hartree): -401.948911
Internal energy at 298.15 K (Hartree): -401.941561
Enthalpy at 298.15 K (Hartree): -401.940616
Free energy at 298.15 K (Hartree): -401.980403
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1801.33361049
Atomization energy at 298.15 K (kcal/mol): -1812.719761295
Atomization enthalpy at 298.15 K (kcal/mol): -1822.795045799
Atomization free energy at 298.15 K (kcal/mol): -1678.2175997081