Molecule SMILES: Cc1nnn(n1)C(C)C
Rotational constants A, B, C (GHz): 4.0659, 0.99495, 0.97206
Dipole moment mu (Debye): 2.6055
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1338.5397
Zero-point vibrational energy (Hartree): 0.158927
Internal energy at 0 K (Hartree): -415.398974
Internal energy at 298.15 K (Hartree): -415.38948
Enthalpy at 298.15 K (Hartree): -415.388536
Free energy at 298.15 K (Hartree): -415.435152
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1773.93029246
Atomization energy at 298.15 K (kcal/mol): -1784.858361695
Atomization enthalpy at 298.15 K (kcal/mol): -1795.527269713
Atomization free energy at 298.15 K (kcal/mol): -1646.4010108811