Molecule SMILES: c1cc(n(c1)CCO)O
Rotational constants A, B, C (GHz): 3.23959, 1.06093, 0.85408
Dipole moment mu (Debye): 2.0224
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1335.9848
Zero-point vibrational energy (Hartree): 0.147714
Internal energy at 0 K (Hartree): -439.106001
Internal energy at 298.15 K (Hartree): -439.096784
Enthalpy at 298.15 K (Hartree): -439.09584
Free energy at 298.15 K (Hartree): -439.140769
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1763.233146537
Atomization energy at 298.15 K (kcal/mol): -1773.4471105301
Atomization enthalpy at 298.15 K (kcal/mol): -1783.523022543
Atomization free energy at 298.15 K (kcal/mol): -1641.916831567