Molecule SMILES: Cc1cnc(o1)CCO
Rotational constants A, B, C (GHz): 6.03409, 0.76203, 0.6852
Dipole moment mu (Debye): 1.0199
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1619.4577
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -439.126001
Internal energy at 298.15 K (Hartree): -439.116659
Enthalpy at 298.15 K (Hartree): -439.115714
Free energy at 298.15 K (Hartree): -439.161845
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1775.783326537
Atomization energy at 298.15 K (kcal/mol): -1785.9188519051
Atomization enthalpy at 298.15 K (kcal/mol): -1795.994136409
Atomization free energy at 298.15 K (kcal/mol): -1655.1422112511