Molecule SMILES: O=C1C2CNC1CN2
Rotational constants A, B, C (GHz): 2.9173, 2.37081, 2.17995
Dipole moment mu (Debye): 2.5171
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 737.6831
Zero-point vibrational energy (Hartree): 0.134485
Internal energy at 0 K (Hartree): -379.913255
Internal energy at 298.15 K (Hartree): -379.90692
Enthalpy at 298.15 K (Hartree): -379.905976
Free energy at 298.15 K (Hartree): -379.943642
Heat capacity at 298.15 K (cal/mol K): 24.903
Atomization energy at 0 K (kcal/mol): -1534.20302919
Atomization energy at 298.15 K (kcal/mol): -1544.447741124
Atomization enthalpy at 298.15 K (kcal/mol): -1553.338288636
Atomization free energy at 298.15 K (kcal/mol): -1425.898113335