Molecule SMILES: c1c(onn1)N2CCC2
Rotational constants A, B, C (GHz): 5.25738, 1.07576, 0.91572
Dipole moment mu (Debye): 5.7836
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1223.7695
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -434.025998
Internal energy at 298.15 K (Hartree): -434.018205
Enthalpy at 298.15 K (Hartree): -434.017261
Free energy at 298.15 K (Hartree): -434.059077
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1552.498054085
Atomization energy at 298.15 K (kcal/mol): -1561.8278578971
Atomization enthalpy at 298.15 K (kcal/mol): -1570.7177779
Atomization free energy at 298.15 K (kcal/mol): -1443.13264802