Molecule SMILES: c1c(c(on1)N)CCO
Rotational constants A, B, C (GHz): 2.98264, 1.26289, 0.95387
Dipole moment mu (Debye): 4.9531
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1204.6542
Zero-point vibrational energy (Hartree): 0.136838
Internal energy at 0 K (Hartree): -455.140287
Internal energy at 298.15 K (Hartree): -455.131714
Enthalpy at 298.15 K (Hartree): -455.13077
Free energy at 298.15 K (Hartree): -455.173762
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1636.1437487671
Atomization energy at 298.15 K (kcal/mol): -1645.872648303
Atomization enthalpy at 298.15 K (kcal/mol): -1655.355564311
Atomization free energy at 298.15 K (kcal/mol): -1520.393438627