Molecule SMILES: CC(=O)C1=CCC2NC12
Rotational constants A, B, C (GHz): 3.29739, 1.26737, 0.9813
Dipole moment mu (Debye): 3.8184
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1204.569
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -401.953517
Internal energy at 298.15 K (Hartree): -401.945313
Enthalpy at 298.15 K (Hartree): -401.944368
Free energy at 298.15 K (Hartree): -401.986737
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1804.223916944
Atomization energy at 298.15 K (kcal/mol): -1815.074175063
Atomization enthalpy at 298.15 K (kcal/mol): -1825.149459567
Atomization free energy at 298.15 K (kcal/mol): -1682.192241714