Molecule SMILES: Cc1cnnn1C
Rotational constants A, B, C (GHz): 3.94842, 3.32825, 1.84784
Dipole moment mu (Debye): 4.8814
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 674.6334
Zero-point vibrational energy (Hartree): 0.114432
Internal energy at 0 K (Hartree): -320.766344
Internal energy at 298.15 K (Hartree): -320.759525
Enthalpy at 298.15 K (Hartree): -320.758581
Free energy at 298.15 K (Hartree): -320.797188
Heat capacity at 298.15 K (cal/mol K): 23.725
Atomization energy at 0 K (kcal/mol): -1333.934786858
Atomization energy at 298.15 K (kcal/mol): -1342.098051439
Atomization enthalpy at 298.15 K (kcal/mol): -1349.80323445
Atomization free energy at 298.15 K (kcal/mol): -1241.67715866