Molecule SMILES: Cc1c[nH]nc(c1=O)C
Rotational constants A, B, C (GHz): 2.4244, 1.75699, 1.03153
Dipole moment mu (Debye): 4.5583
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1131.5025
Zero-point vibrational energy (Hartree): 0.136597
Internal energy at 0 K (Hartree): -418.056302
Internal energy at 298.15 K (Hartree): -418.047718
Enthalpy at 298.15 K (Hartree): -418.046774
Free energy at 298.15 K (Hartree): -418.089467
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1720.118258165
Atomization energy at 298.15 K (kcal/mol): -1729.840882611
Atomization enthalpy at 298.15 K (kcal/mol): -1739.323798619
Atomization free energy at 298.15 K (kcal/mol): -1604.4294439071