Molecule SMILES: O=C1CC2CN=CN12
Rotational constants A, B, C (GHz): 4.30313, 2.0653, 1.56992
Dipole moment mu (Debye): 2.8759
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 781.5201
Zero-point vibrational energy (Hartree): 0.10953
Internal energy at 0 K (Hartree): -378.742339
Internal energy at 298.15 K (Hartree): -378.736184
Enthalpy at 298.15 K (Hartree): -378.73524
Free energy at 298.15 K (Hartree): -378.772889
Heat capacity at 298.15 K (cal/mol K): 23.14
Atomization energy at 0 K (kcal/mol): -1427.2943208601
Atomization energy at 298.15 K (kcal/mol): -1435.874878926
Atomization enthalpy at 298.15 K (kcal/mol): -1443.579434428
Atomization free energy at 298.15 K (kcal/mol): -1332.462650744