Molecule SMILES: c1c2c(c([nH]1)O)NCC2
Rotational constants A, B, C (GHz): 3.13016, 1.54052, 1.05702
Dipole moment mu (Debye): 0.3846
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1093.6452
Zero-point vibrational energy (Hartree): 0.139223
Internal energy at 0 K (Hartree): -418.02657
Internal energy at 298.15 K (Hartree): -418.018842
Enthalpy at 298.15 K (Hartree): -418.017898
Free energy at 298.15 K (Hartree): -418.058435
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1701.461160577
Atomization energy at 298.15 K (kcal/mol): -1711.7209327271
Atomization enthalpy at 298.15 K (kcal/mol): -1721.203848735
Atomization free energy at 298.15 K (kcal/mol): -1584.956584619