Molecule SMILES: c1c(cn[nH]1)NC2CC2
Rotational constants A, B, C (GHz): 5.00552, 0.94341, 0.8476
Dipole moment mu (Debye): 2.659
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1357.8376
Zero-point vibrational energy (Hartree): 0.149819
Internal energy at 0 K (Hartree): -398.116637
Internal energy at 298.15 K (Hartree): -398.108358
Enthalpy at 298.15 K (Hartree): -398.107413
Free energy at 298.15 K (Hartree): -398.150452
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1745.7080751851
Atomization energy at 298.15 K (kcal/mol): -1756.5106426201
Atomization enthalpy at 298.15 K (kcal/mol): -1766.585927124
Atomization free energy at 298.15 K (kcal/mol): -1623.689577644