Molecule SMILES: c1c(onn1)CCO
Rotational constants A, B, C (GHz): 7.22144, 1.06118, 0.97696
Dipole moment mu (Debye): 3.5617
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1127.9914
Zero-point vibrational energy (Hartree): 0.106676
Internal energy at 0 K (Hartree): -415.832124
Internal energy at 298.15 K (Hartree): -415.824528
Enthalpy at 298.15 K (Hartree): -415.823584
Free energy at 298.15 K (Hartree): -415.865066
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1346.9593636621
Atomization energy at 298.15 K (kcal/mol): -1354.63505375
Atomization enthalpy at 298.15 K (kcal/mol): -1362.339609252
Atomization free energy at 298.15 K (kcal/mol): -1253.372671402