Molecule SMILES: Cc1cn(nn1)C(C)C
Rotational constants A, B, C (GHz): 3.63262, 0.99304, 0.94613
Dipole moment mu (Debye): 4.3804
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1376.011
Zero-point vibrational energy (Hartree): 0.170442
Internal energy at 0 K (Hartree): -399.349379
Internal energy at 298.15 K (Hartree): -399.339736
Enthalpy at 298.15 K (Hartree): -399.338792
Free energy at 298.15 K (Hartree): -399.385205
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1891.413154949
Atomization energy at 298.15 K (kcal/mol): -1903.1369055961
Atomization enthalpy at 298.15 K (kcal/mol): -1914.398809619
Atomization free energy at 298.15 K (kcal/mol): -1757.285616235