Molecule SMILES: N=C(C=O)N1CCC=C1
Rotational constants A, B, C (GHz): 3.05143, 1.31475, 0.92943
Dipole moment mu (Debye): 3.3235
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 1212.923
Zero-point vibrational energy (Hartree): 0.136943
Internal energy at 0 K (Hartree): -418.027338
Internal energy at 298.15 K (Hartree): -418.019009
Enthalpy at 298.15 K (Hartree): -418.018065
Free energy at 298.15 K (Hartree): -418.061007
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1701.943087489
Atomization energy at 298.15 K (kcal/mol): -1711.82572673
Atomization enthalpy at 298.15 K (kcal/mol): -1721.308642738
Atomization free energy at 298.15 K (kcal/mol): -1586.570537767