Molecule SMILES: c1c(ocn1)CCCO
Rotational constants A, B, C (GHz): 5.61689, 0.66664, 0.63388
Dipole moment mu (Debye): 3.0248
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1729.5242
Zero-point vibrational energy (Hartree): 0.148205
Internal energy at 0 K (Hartree): -439.113012
Internal energy at 298.15 K (Hartree): -439.104106
Enthalpy at 298.15 K (Hartree): -439.103162
Free energy at 298.15 K (Hartree): -439.148079
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1767.6326121361
Atomization energy at 298.15 K (kcal/mol): -1778.041731428
Atomization enthalpy at 298.15 K (kcal/mol): -1788.117643441
Atomization free energy at 298.15 K (kcal/mol): -1646.503922357