Molecule SMILES: c1ccn(c1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.26256, 1.39094, 0.97518
Dipole moment mu (Debye): 0.8979
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.102
HOMO-LUMO gap (Hartree): 0.1306
Electronic spatial extent r2 (Bohr^2): 1116.1701
Zero-point vibrational energy (Hartree): 0.101331
Internal energy at 0 K (Hartree): -436.742131
Internal energy at 298.15 K (Hartree): -436.73456
Enthalpy at 298.15 K (Hartree): -436.733616
Free energy at 298.15 K (Hartree): -436.774961
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1535.586686535
Atomization energy at 298.15 K (kcal/mol): -1543.279319366
Atomization enthalpy at 298.15 K (kcal/mol): -1550.983247359
Atomization free energy at 298.15 K (kcal/mol): -1439.796182667