Molecule SMILES: c1c(c(on1)CCO)N
Rotational constants A, B, C (GHz): 3.01795, 1.25885, 0.92904
Dipole moment mu (Debye): 4.1722
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1218.1997
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -455.130368
Internal energy at 298.15 K (Hartree): -455.121698
Enthalpy at 298.15 K (Hartree): -455.120754
Free energy at 298.15 K (Hartree): -455.164509
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1629.919486996
Atomization energy at 298.15 K (kcal/mol): -1639.587518159
Atomization enthalpy at 298.15 K (kcal/mol): -1649.070434167
Atomization free energy at 298.15 K (kcal/mol): -1514.58709785