Molecule SMILES: Cc1nccn1CCO
Rotational constants A, B, C (GHz): 3.1354, 1.05313, 0.84486
Dipole moment mu (Debye): 3.5114
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1366.5569
Zero-point vibrational energy (Hartree): 0.159808
Internal energy at 0 K (Hartree): -419.243534
Internal energy at 298.15 K (Hartree): -419.234183
Enthalpy at 298.15 K (Hartree): -419.233239
Free energy at 298.15 K (Hartree): -419.278511
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1837.265403339
Atomization energy at 298.15 K (kcal/mol): -1848.28383387
Atomization enthalpy at 298.15 K (kcal/mol): -1858.952741888
Atomization free energy at 298.15 K (kcal/mol): -1709.342673617