Molecule SMILES: Cn1cc([nH]c1=O)N
Rotational constants A, B, C (GHz): 4.03544, 1.74352, 1.23132
Dipole moment mu (Debye): 4.5378
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.1753
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 941.2173
Zero-point vibrational energy (Hartree): 0.120164
Internal energy at 0 K (Hartree): -396.033394
Internal energy at 298.15 K (Hartree): -396.025387
Enthalpy at 298.15 K (Hartree): -396.024443
Free energy at 298.15 K (Hartree): -396.065515
Heat capacity at 298.15 K (cal/mol K): 29.14
Atomization energy at 0 K (kcal/mol): -1460.987161597
Atomization energy at 298.15 K (kcal/mol): -1469.29349823
Atomization enthalpy at 298.15 K (kcal/mol): -1477.591049737
Atomization free energy at 298.15 K (kcal/mol): -1360.147720315