Molecule SMILES: Cc1ncn(n1)CCO
Rotational constants A, B, C (GHz): 4.53498, 0.83051, 0.74239
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1527.066
Zero-point vibrational energy (Hartree): 0.148486
Internal energy at 0 K (Hartree): -435.294015
Internal energy at 298.15 K (Hartree): -435.28482
Enthalpy at 298.15 K (Hartree): -435.283876
Free energy at 298.15 K (Hartree): -435.329182
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1720.338513824
Atomization energy at 298.15 K (kcal/mol): -1730.5656555061
Atomization enthalpy at 298.15 K (kcal/mol): -1740.641567519
Atomization free energy at 298.15 K (kcal/mol): -1598.912384779