Molecule SMILES: c1cc(n2c1CC2)CO
Rotational constants A, B, C (GHz): 3.09398, 1.30379, 0.99036
Dipole moment mu (Debye): 3.1424
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1199.9231
Zero-point vibrational energy (Hartree): 0.14915
Internal energy at 0 K (Hartree): -401.943782
Internal energy at 298.15 K (Hartree): -401.935385
Enthalpy at 298.15 K (Hartree): -401.934441
Free energy at 298.15 K (Hartree): -401.977831
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1798.1151168291
Atomization energy at 298.15 K (kcal/mol): -1808.844265711
Atomization enthalpy at 298.15 K (kcal/mol): -1818.920177724
Atomization free energy at 298.15 K (kcal/mol): -1676.60364656