Molecule SMILES: Cc1cnnn1C(C)C
Rotational constants A, B, C (GHz): 2.45718, 1.39362, 1.11151
Dipole moment mu (Debye): 4.7613
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1202.2259
Zero-point vibrational energy (Hartree): 0.170973
Internal energy at 0 K (Hartree): -399.348114
Internal energy at 298.15 K (Hartree): -399.338753
Enthalpy at 298.15 K (Hartree): -399.337809
Free energy at 298.15 K (Hartree): -399.38268
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1890.619356064
Atomization energy at 298.15 K (kcal/mol): -1902.520064249
Atomization enthalpy at 298.15 K (kcal/mol): -1913.781968272
Atomization free energy at 298.15 K (kcal/mol): -1755.70115601