Molecule SMILES: c1c(nc[nH]1)NC2CC2
Rotational constants A, B, C (GHz): 5.34804, 0.93834, 0.8273
Dipole moment mu (Debye): 2.7425
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1374.7286
Zero-point vibrational energy (Hartree): 0.150252
Internal energy at 0 K (Hartree): -398.144408
Internal energy at 298.15 K (Hartree): -398.136401
Enthalpy at 298.15 K (Hartree): -398.135457
Free energy at 298.15 K (Hartree): -398.177574
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1763.134627624
Atomization energy at 298.15 K (kcal/mol): -1774.107877507
Atomization enthalpy at 298.15 K (kcal/mol): -1784.18378952
Atomization free energy at 298.15 K (kcal/mol): -1640.708876742