Molecule SMILES: Cc1[nH]cc(n1)NC=O
Rotational constants A, B, C (GHz): 5.52405, 0.95173, 0.81599
Dipole moment mu (Debye): 3.049
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1353.9553
Zero-point vibrational energy (Hartree): 0.125706
Internal energy at 0 K (Hartree): -434.145608
Internal energy at 298.15 K (Hartree): -434.137114
Enthalpy at 298.15 K (Hartree): -434.13617
Free energy at 298.15 K (Hartree): -434.179585
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1627.554405575
Atomization energy at 298.15 K (kcal/mol): -1636.444325578
Atomization enthalpy at 298.15 K (kcal/mol): -1645.334245581
Atomization free energy at 298.15 K (kcal/mol): -1518.752502592