Molecule SMILES: Cn1cc(c(c1)N)C=O
Rotational constants A, B, C (GHz): 2.40993, 1.36729, 0.87814
Dipole moment mu (Debye): 5.1611
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1279.9353
Zero-point vibrational energy (Hartree): 0.136376
Internal energy at 0 K (Hartree): -418.052438
Internal energy at 298.15 K (Hartree): -418.043367
Enthalpy at 298.15 K (Hartree): -418.042422
Free energy at 298.15 K (Hartree): -418.086558
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1717.693563389
Atomization energy at 298.15 K (kcal/mol): -1727.110590952
Atomization enthalpy at 298.15 K (kcal/mol): -1736.592879451
Atomization free energy at 298.15 K (kcal/mol): -1602.604020226