Molecule SMILES: CC12C3N1CC3=CC2=O
Rotational constants A, B, C (GHz): 2.74676, 2.02579, 1.36956
Dipole moment mu (Debye): 2.937
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 926.5417
Zero-point vibrational energy (Hartree): 0.123501
Internal energy at 0 K (Hartree): -400.654607
Internal energy at 298.15 K (Hartree): -400.647236
Enthalpy at 298.15 K (Hartree): -400.646292
Free energy at 298.15 K (Hartree): -400.686181
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1616.997821668
Atomization energy at 298.15 K (kcal/mol): -1626.5936892961
Atomization enthalpy at 298.15 K (kcal/mol): -1635.483609299
Atomization free energy at 298.15 K (kcal/mol): -1507.304228396