Molecule SMILES: CC12C3C4C3N1C4C2=O
Rotational constants A, B, C (GHz): 2.79899, 2.10098, 1.52492
Dipole moment mu (Debye): 3.1032
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 879.2395
Zero-point vibrational energy (Hartree): 0.124557
Internal energy at 0 K (Hartree): -400.671438
Internal energy at 298.15 K (Hartree): -400.664547
Enthalpy at 298.15 K (Hartree): -400.663603
Free energy at 298.15 K (Hartree): -400.702549
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1627.5594256471
Atomization energy at 298.15 K (kcal/mol): -1637.4564975951
Atomization enthalpy at 298.15 K (kcal/mol): -1646.346417598
Atomization free energy at 298.15 K (kcal/mol): -1517.575295708