Molecule SMILES: Cc1ncnn1C(C)C
Rotational constants A, B, C (GHz): 2.5282, 1.37907, 1.11593
Dipole moment mu (Debye): 3.3283
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1198.0206
Zero-point vibrational energy (Hartree): 0.171623
Internal energy at 0 K (Hartree): -399.376729
Internal energy at 298.15 K (Hartree): -399.367395
Enthalpy at 298.15 K (Hartree): -399.366451
Free energy at 298.15 K (Hartree): -399.411206
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1908.575526099
Atomization energy at 298.15 K (kcal/mol): -1920.493177027
Atomization enthalpy at 298.15 K (kcal/mol): -1931.75508105
Atomization free energy at 298.15 K (kcal/mol): -1773.6014777441