Molecule SMILES: O=C1C2CCC1N=CN2
Rotational constants A, B, C (GHz): 2.22094, 1.91589, 1.82288
Dipole moment mu (Debye): 4.1856
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 895.3298
Zero-point vibrational energy (Hartree): 0.139551
Internal energy at 0 K (Hartree): -418.036621
Internal energy at 298.15 K (Hartree): -418.029502
Enthalpy at 298.15 K (Hartree): -418.028558
Free energy at 298.15 K (Hartree): -418.068149
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1707.7682535361
Atomization energy at 298.15 K (kcal/mol): -1718.410178667
Atomization enthalpy at 298.15 K (kcal/mol): -1727.893094675
Atomization free energy at 298.15 K (kcal/mol): -1591.052207045