Molecule SMILES: Cn1cc(nn1)NC=O
Rotational constants A, B, C (GHz): 4.01735, 1.09743, 0.8667
Dipole moment mu (Debye): 1.0796
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1264.254
Zero-point vibrational energy (Hartree): 0.113986
Internal energy at 0 K (Hartree): -450.154587
Internal energy at 298.15 K (Hartree): -450.146445
Enthalpy at 298.15 K (Hartree): -450.1455
Free energy at 298.15 K (Hartree): -450.188059
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1484.584637542
Atomization energy at 298.15 K (kcal/mol): -1492.8062604601
Atomization enthalpy at 298.15 K (kcal/mol): -1501.1025569491
Atomization free energy at 298.15 K (kcal/mol): -1381.843216481