Molecule SMILES: Cc1cnn(n1)C(C)C
Rotational constants A, B, C (GHz): 3.90263, 0.99116, 0.96119
Dipole moment mu (Debye): 0.3256
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1365.6647
Zero-point vibrational energy (Hartree): 0.171092
Internal energy at 0 K (Hartree): -399.357154
Internal energy at 298.15 K (Hartree): -399.347603
Enthalpy at 298.15 K (Hartree): -399.346659
Free energy at 298.15 K (Hartree): -399.392814
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1896.292037424
Atomization energy at 298.15 K (kcal/mol): -1908.073518899
Atomization enthalpy at 298.15 K (kcal/mol): -1919.335422922
Atomization free energy at 298.15 K (kcal/mol): -1762.060332216