Molecule SMILES: C1CC12CC(=O)C=C2N
Rotational constants A, B, C (GHz): 2.84915, 1.41704, 1.03014
Dipole moment mu (Debye): 5.916
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1152.3247
Zero-point vibrational energy (Hartree): 0.148591
Internal energy at 0 K (Hartree): -401.985333
Internal energy at 298.15 K (Hartree): -401.97714
Enthalpy at 298.15 K (Hartree): -401.976196
Free energy at 298.15 K (Hartree): -402.017947
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1824.188743288
Atomization energy at 298.15 K (kcal/mol): -1835.0459040061
Atomization enthalpy at 298.15 K (kcal/mol): -1845.121816019
Atomization free energy at 298.15 K (kcal/mol): -1701.776797604