Molecule SMILES: Cc1c2c(n[nH]1)NCC2
Rotational constants A, B, C (GHz): 3.19089, 1.51906, 1.05607
Dipole moment mu (Debye): 2.4645
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1125.9898
Zero-point vibrational energy (Hartree): 0.151078
Internal energy at 0 K (Hartree): -398.153967
Internal energy at 298.15 K (Hartree): -398.145885
Enthalpy at 298.15 K (Hartree): -398.144941
Free energy at 298.15 K (Hartree): -398.186884
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1769.1329861551
Atomization energy at 298.15 K (kcal/mol): -1780.0591728631
Atomization enthalpy at 298.15 K (kcal/mol): -1790.135084876
Atomization free energy at 298.15 K (kcal/mol): -1646.5509855321