Molecule SMILES: c1c(onn1)CN2CC2
Rotational constants A, B, C (GHz): 5.43247, 0.92149, 0.84469
Dipole moment mu (Debye): 4.5777
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1329.5006
Zero-point vibrational energy (Hartree): 0.124306
Internal energy at 0 K (Hartree): -434.007912
Internal energy at 298.15 K (Hartree): -434.000152
Enthalpy at 298.15 K (Hartree): -433.999208
Free energy at 298.15 K (Hartree): -434.041331
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1541.148926311
Atomization energy at 298.15 K (kcal/mol): -1550.4994379201
Atomization enthalpy at 298.15 K (kcal/mol): -1559.389357923
Atomization free energy at 298.15 K (kcal/mol): -1431.9968733061