Molecule SMILES: CCC12NC1C=CC2=O
Rotational constants A, B, C (GHz): 2.7203, 1.60946, 1.15481
Dipole moment mu (Debye): 3.5808
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1085.5469
Zero-point vibrational energy (Hartree): 0.148099
Internal energy at 0 K (Hartree): -401.953211
Internal energy at 298.15 K (Hartree): -401.945027
Enthalpy at 298.15 K (Hartree): -401.944083
Free energy at 298.15 K (Hartree): -401.985887
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1804.03189919
Atomization energy at 298.15 K (kcal/mol): -1814.894707489
Atomization enthalpy at 298.15 K (kcal/mol): -1824.970619502
Atomization free energy at 298.15 K (kcal/mol): -1681.658859064