Molecule SMILES: CC1C=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.21464, 1.42807, 1.09512
Dipole moment mu (Debye): 3.9611
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1111.6872
Zero-point vibrational energy (Hartree): 0.149279
Internal energy at 0 K (Hartree): -401.960531
Internal energy at 298.15 K (Hartree): -401.952732
Enthalpy at 298.15 K (Hartree): -401.951787
Free energy at 298.15 K (Hartree): -401.99279
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1808.6252650701
Atomization energy at 298.15 K (kcal/mol): -1819.7296643341
Atomization enthalpy at 298.15 K (kcal/mol): -1829.804948838
Atomization free energy at 298.15 K (kcal/mol): -1685.9905536911