Molecule SMILES: Cc1c2c(c[nH]1)NCC2
Rotational constants A, B, C (GHz): 3.10707, 1.50257, 1.03966
Dipole moment mu (Debye): 1.5401
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1154.1878
Zero-point vibrational energy (Hartree): 0.162282
Internal energy at 0 K (Hartree): -382.106828
Internal energy at 298.15 K (Hartree): -382.098549
Enthalpy at 298.15 K (Hartree): -382.097605
Free energy at 298.15 K (Hartree): -382.139664
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1888.157010748
Atomization energy at 298.15 K (kcal/mol): -1899.8487584361
Atomization enthalpy at 298.15 K (kcal/mol): -1910.517666454
Atomization free energy at 298.15 K (kcal/mol): -1759.146807929