Molecule SMILES: c1c2c([nH]n1)NCCC2
Rotational constants A, B, C (GHz): 3.44831, 1.53301, 1.10437
Dipole moment mu (Debye): 3.2669
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1074.0682
Zero-point vibrational energy (Hartree): 0.153179
Internal energy at 0 K (Hartree): -398.160125
Internal energy at 298.15 K (Hartree): -398.15304
Enthalpy at 298.15 K (Hartree): -398.152096
Free energy at 298.15 K (Hartree): -398.191473
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1772.997186577
Atomization energy at 298.15 K (kcal/mol): -1784.548999758
Atomization enthalpy at 298.15 K (kcal/mol): -1794.624911771
Atomization free energy at 298.15 K (kcal/mol): -1649.430624333