Molecule SMILES: Cc1[nH]nc(n1)C
Rotational constants A, B, C (GHz): 7.11031, 2.09045, 1.6486
Dipole moment mu (Debye): 2.6378
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 752.112
Zero-point vibrational energy (Hartree): 0.114656
Internal energy at 0 K (Hartree): -320.804155
Internal energy at 298.15 K (Hartree): -320.797088
Enthalpy at 298.15 K (Hartree): -320.796143
Free energy at 298.15 K (Hartree): -320.836094
Heat capacity at 298.15 K (cal/mol K): 24.286
Atomization energy at 0 K (kcal/mol): -1357.661529657
Atomization energy at 298.15 K (kcal/mol): -1365.669172006
Atomization enthalpy at 298.15 K (kcal/mol): -1373.373727508
Atomization free energy at 298.15 K (kcal/mol): -1266.091023814