Molecule SMILES: c1c(nc[nH]1)CCCO
Rotational constants A, B, C (GHz): 5.45965, 0.65849, 0.62857
Dipole moment mu (Debye): 3.2612
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1765.0147
Zero-point vibrational energy (Hartree): 0.16061
Internal energy at 0 K (Hartree): -419.242559
Internal energy at 298.15 K (Hartree): -419.233417
Enthalpy at 298.15 K (Hartree): -419.232472
Free energy at 298.15 K (Hartree): -419.277804
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1836.6535820641
Atomization energy at 298.15 K (kcal/mol): -1847.8031619761
Atomization enthalpy at 298.15 K (kcal/mol): -1858.471442485
Atomization free energy at 298.15 K (kcal/mol): -1708.899024754