Molecule SMILES: Cc1ncn(n1)C(C)C
Rotational constants A, B, C (GHz): 3.84369, 1.05673, 0.90265
Dipole moment mu (Debye): 2.9561
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1364.9368
Zero-point vibrational energy (Hartree): 0.171428
Internal energy at 0 K (Hartree): -399.376381
Internal energy at 298.15 K (Hartree): -399.367003
Enthalpy at 298.15 K (Hartree): -399.366059
Free energy at 298.15 K (Hartree): -399.411223
Heat capacity at 298.15 K (cal/mol K): 33.956
Atomization energy at 0 K (kcal/mol): -1908.357152967
Atomization energy at 298.15 K (kcal/mol): -1920.2471934991
Atomization enthalpy at 298.15 K (kcal/mol): -1931.509097522
Atomization free energy at 298.15 K (kcal/mol): -1773.612145397