Molecule SMILES: NC1=CC(=O)C2CC2C1
Rotational constants A, B, C (GHz): 2.42541, 1.63004, 1.08268
Dipole moment mu (Debye): 5.5226
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1115.8854
Zero-point vibrational energy (Hartree): 0.149969
Internal energy at 0 K (Hartree): -401.985458
Internal energy at 298.15 K (Hartree): -401.977642
Enthalpy at 298.15 K (Hartree): -401.976698
Free energy at 298.15 K (Hartree): -402.017535
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1824.267181913
Atomization energy at 298.15 K (kcal/mol): -1835.360913524
Atomization enthalpy at 298.15 K (kcal/mol): -1845.436825537
Atomization free energy at 298.15 K (kcal/mol): -1701.518263896