Molecule SMILES: Cc1[nH]cc(n1)NC
Rotational constants A, B, C (GHz): 6.35758, 1.26646, 1.07575
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1110.1914
Zero-point vibrational energy (Hartree): 0.143224
Internal energy at 0 K (Hartree): -360.085305
Internal energy at 298.15 K (Hartree): -360.076851
Enthalpy at 298.15 K (Hartree): -360.075907
Free energy at 298.15 K (Hartree): -360.118671
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1629.895014145
Atomization energy at 298.15 K (kcal/mol): -1639.698587252
Atomization enthalpy at 298.15 K (kcal/mol): -1649.182130769
Atomization free energy at 298.15 K (kcal/mol): -1516.721883468