Molecule SMILES: c1c(non1)CCO
Rotational constants A, B, C (GHz): 7.52181, 1.05272, 0.93414
Dipole moment mu (Debye): 2.699
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1151.3169
Zero-point vibrational energy (Hartree): 0.106977
Internal energy at 0 K (Hartree): -415.812817
Internal energy at 298.15 K (Hartree): -415.805309
Enthalpy at 298.15 K (Hartree): -415.804365
Free energy at 298.15 K (Hartree): -415.845908
Heat capacity at 298.15 K (cal/mol K): 25.877
Atomization energy at 0 K (kcal/mol): -1334.844047399
Atomization energy at 298.15 K (kcal/mol): -1342.5749582791
Atomization enthalpy at 298.15 K (kcal/mol): -1350.2795137811
Atomization free energy at 298.15 K (kcal/mol): -1241.3508539801