Molecule SMILES: c1c(n[nH]n1)NC=O
Rotational constants A, B, C (GHz): 6.07072, 1.49421, 1.19907
Dipole moment mu (Debye): 3.3079
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 902.5937
Zero-point vibrational energy (Hartree): 0.086941
Internal energy at 0 K (Hartree): -410.867802
Internal energy at 298.15 K (Hartree): -410.861332
Enthalpy at 298.15 K (Hartree): -410.860388
Free energy at 298.15 K (Hartree): -410.898897
Heat capacity at 298.15 K (cal/mol K): 23.057
Atomization energy at 0 K (kcal/mol): -1208.815139839
Atomization energy at 298.15 K (kcal/mol): -1215.419672064
Atomization enthalpy at 298.15 K (kcal/mol): -1221.938235556
Atomization free energy at 298.15 K (kcal/mol): -1127.080210062