Molecule SMILES: O=C(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 5.87005, 1.2042, 1.15969
Dipole moment mu (Debye): 1.233
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1053.9114
Zero-point vibrational energy (Hartree): 0.131949
Internal energy at 0 K (Hartree): -379.884068
Internal energy at 298.15 K (Hartree): -379.876577
Enthalpy at 298.15 K (Hartree): -379.875633
Free energy at 298.15 K (Hartree): -379.916479
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1515.887924007
Atomization energy at 298.15 K (kcal/mol): -1525.407235537
Atomization enthalpy at 298.15 K (kcal/mol): -1534.297783049
Atomization free energy at 298.15 K (kcal/mol): -1408.853086368