Molecule SMILES: c1nc(c2n1CC2)CO
Rotational constants A, B, C (GHz): 3.83582, 1.19575, 0.9494
Dipole moment mu (Debye): 5.2159
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1213.3113
Zero-point vibrational energy (Hartree): 0.138379
Internal energy at 0 K (Hartree): -418.003763
Internal energy at 298.15 K (Hartree): -417.995875
Enthalpy at 298.15 K (Hartree): -417.994931
Free energy at 298.15 K (Hartree): -418.037162
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1687.1495628141
Atomization energy at 298.15 K (kcal/mol): -1697.3089335241
Atomization enthalpy at 298.15 K (kcal/mol): -1706.791849532
Atomization free energy at 298.15 K (kcal/mol): -1571.6075856621