Molecule SMILES: OCC1NC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.57987, 1.29585, 0.94978
Dipole moment mu (Debye): 2.2914
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1218.7361
Zero-point vibrational energy (Hartree): 0.135342
Internal energy at 0 K (Hartree): -455.097607
Internal energy at 298.15 K (Hartree): -455.088915
Enthalpy at 298.15 K (Hartree): -455.087971
Free energy at 298.15 K (Hartree): -455.131342
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1609.361664647
Atomization energy at 298.15 K (kcal/mol): -1619.015890612
Atomization enthalpy at 298.15 K (kcal/mol): -1628.49880662
Atomization free energy at 298.15 K (kcal/mol): -1493.7745068471