Molecule SMILES: c1ncn(n1)CCO
Rotational constants A, B, C (GHz): 6.96073, 1.10359, 1.01942
Dipole moment mu (Debye): 2.3734
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1108.5653
Zero-point vibrational energy (Hartree): 0.121178
Internal energy at 0 K (Hartree): -395.994886
Internal energy at 298.15 K (Hartree): -395.987453
Enthalpy at 298.15 K (Hartree): -395.986509
Free energy at 298.15 K (Hartree): -396.027607
Heat capacity at 298.15 K (cal/mol K): 25.88
Atomization energy at 0 K (kcal/mol): -1436.823045025
Atomization energy at 298.15 K (kcal/mol): -1445.4895718241
Atomization enthalpy at 298.15 K (kcal/mol): -1453.787123331
Atomization free energy at 298.15 K (kcal/mol): -1336.360109143