Molecule SMILES: OC1CC2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.24068, 1.78611, 1.54198
Dipole moment mu (Debye): 2.5513
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 888.0602
Zero-point vibrational energy (Hartree): 0.139133
Internal energy at 0 K (Hartree): -417.98964
Internal energy at 298.15 K (Hartree): -417.983015
Enthalpy at 298.15 K (Hartree): -417.982071
Free energy at 298.15 K (Hartree): -418.020364
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1678.2872532071
Atomization energy at 298.15 K (kcal/mol): -1689.2391677841
Atomization enthalpy at 298.15 K (kcal/mol): -1698.722083792
Atomization free energy at 298.15 K (kcal/mol): -1561.0666894801