Molecule SMILES: c1cncnc1CCO
Rotational constants A, B, C (GHz): 4.79268, 0.87157, 0.78427
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1423.0376
Zero-point vibrational energy (Hartree): 0.13818
Internal energy at 0 K (Hartree): -418.057519
Internal energy at 298.15 K (Hartree): -418.049351
Enthalpy at 298.15 K (Hartree): -418.048407
Free energy at 298.15 K (Hartree): -418.091385
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1720.8819366181
Atomization energy at 298.15 K (kcal/mol): -1730.865604808
Atomization enthalpy at 298.15 K (kcal/mol): -1740.348520816
Atomization free energy at 298.15 K (kcal/mol): -1605.633006169