Molecule SMILES: c1c(n[nH]n1)CCCO
Rotational constants A, B, C (GHz): 5.56232, 0.64834, 0.6317
Dipole moment mu (Debye): 1.6676
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1747.0712
Zero-point vibrational energy (Hartree): 0.149348
Internal energy at 0 K (Hartree): -435.267535
Internal energy at 298.15 K (Hartree): -435.258564
Enthalpy at 298.15 K (Hartree): -435.25762
Free energy at 298.15 K (Hartree): -435.303199
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1703.7220755041
Atomization energy at 298.15 K (kcal/mol): -1714.089779202
Atomization enthalpy at 298.15 K (kcal/mol): -1724.165691215
Atomization free energy at 298.15 K (kcal/mol): -1582.607818432