Molecule SMILES: CCOCCNCC#N
Rotational constants A, B, C (GHz): 2.90981, 0.61863, 0.53096
Dipole moment mu (Debye): 4.7961
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 2074.6202
Zero-point vibrational energy (Hartree): 0.181237
Internal energy at 0 K (Hartree): -420.401847
Internal energy at 298.15 K (Hartree): -420.3911
Enthalpy at 298.15 K (Hartree): -420.390156
Free energy at 298.15 K (Hartree): -420.439483
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1936.265615742
Atomization energy at 298.15 K (kcal/mol): -1948.1851491971
Atomization enthalpy at 298.15 K (kcal/mol): -1960.040049225
Atomization free energy at 298.15 K (kcal/mol): -1796.6404706791