Molecule SMILES: c1nc2c(o1)NCC2
Rotational constants A, B, C (GHz): 4.84092, 2.13019, 1.5146
Dipole moment mu (Debye): 2.5241
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 783.6682
Zero-point vibrational energy (Hartree): 0.111105
Internal energy at 0 K (Hartree): -378.734622
Internal energy at 298.15 K (Hartree): -378.728675
Enthalpy at 298.15 K (Hartree): -378.727731
Free energy at 298.15 K (Hartree): -378.76473
Heat capacity at 298.15 K (cal/mol K): 22.765
Atomization energy at 0 K (kcal/mol): -1422.451833907
Atomization energy at 298.15 K (kcal/mol): -1431.1629138451
Atomization enthalpy at 298.15 K (kcal/mol): -1438.867469347
Atomization free energy at 298.15 K (kcal/mol): -1327.342804813