Molecule SMILES: O=C1C2CC1N=CN2
Rotational constants A, B, C (GHz): 3.47705, 2.25284, 2.13491
Dipole moment mu (Debye): 4.2731
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 706.711
Zero-point vibrational energy (Hartree): 0.109698
Internal energy at 0 K (Hartree): -378.716397
Internal energy at 298.15 K (Hartree): -378.71035
Enthalpy at 298.15 K (Hartree): -378.709406
Free energy at 298.15 K (Hartree): -378.746335
Heat capacity at 298.15 K (cal/mol K): 23.825
Atomization energy at 0 K (kcal/mol): -1411.015482382
Atomization energy at 298.15 K (kcal/mol): -1419.6638114201
Atomization enthalpy at 298.15 K (kcal/mol): -1427.368366922
Atomization free energy at 298.15 K (kcal/mol): -1315.799776758