Molecule SMILES: c1[nH]nc(n1)CCCO
Rotational constants A, B, C (GHz): 5.63044, 0.67019, 0.63963
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1720.022
Zero-point vibrational energy (Hartree): 0.149316
Internal energy at 0 K (Hartree): -435.289601
Internal energy at 298.15 K (Hartree): -435.280656
Enthalpy at 298.15 K (Hartree): -435.279711
Free energy at 298.15 K (Hartree): -435.324891
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1717.568689098
Atomization energy at 298.15 K (kcal/mol): -1727.95270803
Atomization enthalpy at 298.15 K (kcal/mol): -1738.027992534
Atomization free energy at 298.15 K (kcal/mol): -1596.2197436601