Molecule SMILES: Cc1c2c([nH]n1)NCC2
Rotational constants A, B, C (GHz): 3.20225, 1.50444, 1.04824
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1131.4897
Zero-point vibrational energy (Hartree): 0.151302
Internal energy at 0 K (Hartree): -398.148349
Internal energy at 298.15 K (Hartree): -398.140415
Enthalpy at 298.15 K (Hartree): -398.13947
Free energy at 298.15 K (Hartree): -398.180768
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1765.607640593
Atomization energy at 298.15 K (kcal/mol): -1776.6266986331
Atomization enthalpy at 298.15 K (kcal/mol): -1786.701983137
Atomization free energy at 298.15 K (kcal/mol): -1642.713140488