Molecule SMILES: O=C1CN=C2C1C1CN21
Rotational constants A, B, C (GHz): 3.60333, 1.54619, 1.17629
Dipole moment mu (Debye): 3.2601
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 997.174
Zero-point vibrational energy (Hartree): 0.113567
Internal energy at 0 K (Hartree): -416.75637
Internal energy at 298.15 K (Hartree): -416.749645
Enthalpy at 298.15 K (Hartree): -416.748701
Free energy at 298.15 K (Hartree): -416.787556
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1532.250848691
Atomization energy at 298.15 K (kcal/mol): -1541.36290688
Atomization enthalpy at 298.15 K (kcal/mol): -1549.659830878
Atomization free energy at 298.15 K (kcal/mol): -1428.691155894