Molecule SMILES: Cc1c(nn(n1)C)C
Rotational constants A, B, C (GHz): 3.5188, 1.82011, 1.22737
Dipole moment mu (Debye): 0.1515
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1000.89
Zero-point vibrational energy (Hartree): 0.14205
Internal energy at 0 K (Hartree): -360.070575
Internal energy at 298.15 K (Hartree): -360.061801
Enthalpy at 298.15 K (Hartree): -360.060857
Free energy at 298.15 K (Hartree): -360.104801
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1620.651806575
Atomization energy at 298.15 K (kcal/mol): -1630.254576802
Atomization enthalpy at 298.15 K (kcal/mol): -1639.738120319
Atomization free energy at 298.15 K (kcal/mol): -1508.018333638