Molecule SMILES: Cn1c(ccc1N)C=O
Rotational constants A, B, C (GHz): 3.36303, 1.2477, 0.91766
Dipole moment mu (Debye): 5.9978
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1221.1969
Zero-point vibrational energy (Hartree): 0.136774
Internal energy at 0 K (Hartree): -418.055679
Internal energy at 298.15 K (Hartree): -418.046898
Enthalpy at 298.15 K (Hartree): -418.045954
Free energy at 298.15 K (Hartree): -418.089014
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1719.727320058
Atomization energy at 298.15 K (kcal/mol): -1729.326325231
Atomization enthalpy at 298.15 K (kcal/mol): -1738.809241239
Atomization free energy at 298.15 K (kcal/mol): -1604.14518233