Molecule SMILES: Cc1c[nH]c2c1[nH]nn2
Rotational constants A, B, C (GHz): 3.37987, 1.63532, 1.10967
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1028.1114
Zero-point vibrational energy (Hartree): 0.115802
Internal energy at 0 K (Hartree): -413.000549
Internal energy at 298.15 K (Hartree): -412.993273
Enthalpy at 298.15 K (Hartree): -412.992329
Free energy at 298.15 K (Hartree): -413.032095
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1524.600258963
Atomization energy at 298.15 K (kcal/mol): -1533.365932184
Atomization enthalpy at 298.15 K (kcal/mol): -1541.662856182
Atomization free energy at 298.15 K (kcal/mol): -1420.9062792401