Molecule SMILES: Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 9.39394, 3.54635, 2.61617
Dipole moment mu (Debye): 4.1169
Isotropic polarizability alpha (Bohr^3): 47.56
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 482.4411
Zero-point vibrational energy (Hartree): 0.086525
Internal energy at 0 K (Hartree): -281.476938
Internal energy at 298.15 K (Hartree): -281.471586
Enthalpy at 298.15 K (Hartree): -281.470642
Free energy at 298.15 K (Hartree): -281.506126
Heat capacity at 298.15 K (cal/mol K): 18.403
Atomization energy at 0 K (kcal/mol): -1056.520588066
Atomization energy at 298.15 K (kcal/mol): -1062.938122609
Atomization enthalpy at 298.15 K (kcal/mol): -1068.864945114
Atomization free energy at 298.15 K (kcal/mol): -985.721885141