Molecule SMILES: Cc1c(onn1)CCO
Rotational constants A, B, C (GHz): 3.13742, 0.99466, 0.79473
Dipole moment mu (Debye): 3.5589
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1404.6849
Zero-point vibrational energy (Hartree): 0.134262
Internal energy at 0 K (Hartree): -455.128892
Internal energy at 298.15 K (Hartree): -455.11955
Enthalpy at 298.15 K (Hartree): -455.118606
Free energy at 298.15 K (Hartree): -455.164455
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1628.9932837121
Atomization energy at 298.15 K (kcal/mol): -1638.2396288271
Atomization enthalpy at 298.15 K (kcal/mol): -1647.7225448351
Atomization free energy at 298.15 K (kcal/mol): -1514.553212364