Molecule SMILES: c1c2c(on1)OCCN2
Rotational constants A, B, C (GHz): 3.57232, 1.63738, 1.16255
Dipole moment mu (Debye): 5.0235
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 987.4546
Zero-point vibrational energy (Hartree): 0.116217
Internal energy at 0 K (Hartree): -453.925375
Internal energy at 298.15 K (Hartree): -453.918859
Enthalpy at 298.15 K (Hartree): -453.917915
Free energy at 298.15 K (Hartree): -453.956297
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1501.627154473
Atomization energy at 298.15 K (kcal/mol): -1510.869734534
Atomization enthalpy at 298.15 K (kcal/mol): -1519.166658532
Atomization free energy at 298.15 K (kcal/mol): -1397.645775628