Molecule SMILES: c1c(con1)CCO
Rotational constants A, B, C (GHz): 6.83914, 1.00942, 0.93703
Dipole moment mu (Debye): 2.9016
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1183.9329
Zero-point vibrational energy (Hartree): 0.119271
Internal energy at 0 K (Hartree): -399.785245
Internal energy at 298.15 K (Hartree): -399.777636
Enthalpy at 298.15 K (Hartree): -399.776692
Free energy at 298.15 K (Hartree): -399.818305
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1466.146540595
Atomization energy at 298.15 K (kcal/mol): -1474.703253319
Atomization enthalpy at 298.15 K (kcal/mol): -1483.000804826
Atomization free energy at 298.15 K (kcal/mol): -1366.2565204301