Molecule SMILES: CC1C2NC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.77616, 1.46959, 1.32005
Dipole moment mu (Debye): 4.2328
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1044.5528
Zero-point vibrational energy (Hartree): 0.149717
Internal energy at 0 K (Hartree): -401.986193
Internal energy at 298.15 K (Hartree): -401.978279
Enthalpy at 298.15 K (Hartree): -401.977334
Free energy at 298.15 K (Hartree): -402.018585
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1824.728401028
Atomization energy at 298.15 K (kcal/mol): -1835.760636757
Atomization enthalpy at 298.15 K (kcal/mol): -1845.835921261
Atomization free energy at 298.15 K (kcal/mol): -1702.177148346