Molecule SMILES: O=C1CC2CCN=C2N1
Rotational constants A, B, C (GHz): 4.29655, 1.26755, 1.02153
Dipole moment mu (Debye): 2.5077
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1126.9121
Zero-point vibrational energy (Hartree): 0.139769
Internal energy at 0 K (Hartree): -418.07721
Internal energy at 298.15 K (Hartree): -418.070229
Enthalpy at 298.15 K (Hartree): -418.069285
Free energy at 298.15 K (Hartree): -418.10867
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1733.238216337
Atomization energy at 298.15 K (kcal/mol): -1743.9667377101
Atomization enthalpy at 298.15 K (kcal/mol): -1753.449653718
Atomization free energy at 298.15 K (kcal/mol): -1616.4794992341