Molecule SMILES: c1cn[nH]c1OCCO
Rotational constants A, B, C (GHz): 3.73483, 1.05757, 0.8929
Dipole moment mu (Debye): 2.7934
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1282.2072
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -455.144886
Internal energy at 298.15 K (Hartree): -455.136481
Enthalpy at 298.15 K (Hartree): -455.135537
Free energy at 298.15 K (Hartree): -455.178803
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1639.0296626581
Atomization energy at 298.15 K (kcal/mol): -1648.863983706
Atomization enthalpy at 298.15 K (kcal/mol): -1658.346899714
Atomization free energy at 298.15 K (kcal/mol): -1523.5567114961