Molecule SMILES: CC12CC3C(N1)C3C2=O
Rotational constants A, B, C (GHz): 2.518, 2.03728, 1.58079
Dipole moment mu (Debye): 3.6965
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 914.4398
Zero-point vibrational energy (Hartree): 0.149916
Internal energy at 0 K (Hartree): -401.964924
Internal energy at 298.15 K (Hartree): -401.957776
Enthalpy at 298.15 K (Hartree): -401.956831
Free energy at 298.15 K (Hartree): -401.996137
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1811.381912107
Atomization energy at 298.15 K (kcal/mol): -1822.8948197301
Atomization enthalpy at 298.15 K (kcal/mol): -1832.970104234
Atomization free energy at 298.15 K (kcal/mol): -1688.090826314