Molecule SMILES: Cc1ccnn1CCO
Rotational constants A, B, C (GHz): 3.01121, 1.07402, 0.84801
Dipole moment mu (Debye): 1.3457
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1367.0682
Zero-point vibrational energy (Hartree): 0.160104
Internal energy at 0 K (Hartree): -419.228284
Internal energy at 298.15 K (Hartree): -419.219025
Enthalpy at 298.15 K (Hartree): -419.218081
Free energy at 298.15 K (Hartree): -419.263298
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1827.695891089
Atomization energy at 298.15 K (kcal/mol): -1838.772052448
Atomization enthalpy at 298.15 K (kcal/mol): -1849.440960466
Atomization free energy at 298.15 K (kcal/mol): -1699.7963792001