Molecule SMILES: c1c(c([nH]n1)CO)N
Rotational constants A, B, C (GHz): 3.2931, 1.83343, 1.20418
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 950.6802
Zero-point vibrational energy (Hartree): 0.120725
Internal energy at 0 K (Hartree): -395.983516
Internal energy at 298.15 K (Hartree): -395.975537
Enthalpy at 298.15 K (Hartree): -395.974593
Free energy at 298.15 K (Hartree): -396.016242
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1429.688267695
Atomization energy at 298.15 K (kcal/mol): -1438.01217458
Atomization enthalpy at 298.15 K (kcal/mol): -1446.309726087
Atomization free energy at 298.15 K (kcal/mol): -1329.228469358