Molecule SMILES: N=C(C=O)N1C2CCC12
Rotational constants A, B, C (GHz): 3.14667, 1.29094, 0.97177
Dipole moment mu (Debye): 3.3091
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1193.0164
Zero-point vibrational energy (Hartree): 0.135593
Internal energy at 0 K (Hartree): -417.966506
Internal energy at 298.15 K (Hartree): -417.958364
Enthalpy at 298.15 K (Hartree): -417.95742
Free energy at 298.15 K (Hartree): -417.999683
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1663.770460001
Atomization energy at 298.15 K (kcal/mol): -1673.770443425
Atomization enthalpy at 298.15 K (kcal/mol): -1683.253359433
Atomization free energy at 298.15 K (kcal/mol): -1548.089175851