Molecule SMILES: c1c(n[nH]n1)CCO
Rotational constants A, B, C (GHz): 6.97301, 1.04223, 0.97156
Dipole moment mu (Debye): 1.3423
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1154.265
Zero-point vibrational energy (Hartree): 0.120953
Internal energy at 0 K (Hartree): -395.979656
Internal energy at 298.15 K (Hartree): -395.972032
Enthalpy at 298.15 K (Hartree): -395.971088
Free energy at 298.15 K (Hartree): -396.012968
Heat capacity at 298.15 K (cal/mol K): 26.473
Atomization energy at 0 K (kcal/mol): -1427.266082955
Atomization energy at 298.15 K (kcal/mol): -1435.812755535
Atomization enthalpy at 298.15 K (kcal/mol): -1444.110307042
Atomization free energy at 298.15 K (kcal/mol): -1327.1740048921