Molecule SMILES: c1c(n2c(n1)CC2)CO
Rotational constants A, B, C (GHz): 2.95396, 1.42178, 1.02538
Dipole moment mu (Debye): 2.3458
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1145.4277
Zero-point vibrational energy (Hartree): 0.138177
Internal energy at 0 K (Hartree): -418.004342
Internal energy at 298.15 K (Hartree): -417.996373
Enthalpy at 298.15 K (Hartree): -417.995429
Free energy at 298.15 K (Hartree): -418.037685
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1687.512890525
Atomization energy at 298.15 K (kcal/mol): -1697.6214330061
Atomization enthalpy at 298.15 K (kcal/mol): -1707.104349014
Atomization free energy at 298.15 K (kcal/mol): -1571.9357728691