Molecule SMILES: OCC1CNCC(=N)O1
Rotational constants A, B, C (GHz): 2.53315, 1.30074, 0.90191
Dipole moment mu (Debye): 1.8715
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1273.9306
Zero-point vibrational energy (Hartree): 0.16125
Internal energy at 0 K (Hartree): -456.342123
Internal energy at 298.15 K (Hartree): -456.333478
Enthalpy at 298.15 K (Hartree): -456.332533
Free energy at 298.15 K (Hartree): -456.375854
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1762.4550353771
Atomization energy at 298.15 K (kcal/mol): -1773.915859753
Atomization enthalpy at 298.15 K (kcal/mol): -1784.584140262
Atomization free energy at 298.15 K (kcal/mol): -1633.4944057691