Molecule SMILES: c1nc2c(o1)NCCC2
Rotational constants A, B, C (GHz): 3.4332, 1.598, 1.13569
Dipole moment mu (Debye): 2.6063
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1038.888
Zero-point vibrational energy (Hartree): 0.140443
Internal energy at 0 K (Hartree): -418.049173
Internal energy at 298.15 K (Hartree): -418.042351
Enthalpy at 298.15 K (Hartree): -418.041406
Free energy at 298.15 K (Hartree): -418.080346
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1715.644746504
Atomization energy at 298.15 K (kcal/mol): -1726.473041808
Atomization enthalpy at 298.15 K (kcal/mol): -1735.955330307
Atomization free energy at 298.15 K (kcal/mol): -1598.7059343181