Molecule SMILES: N=C(C=O)N1CC2CC12
Rotational constants A, B, C (GHz): 3.08688, 1.37668, 1.04147
Dipole moment mu (Debye): 3.5362
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1131.3472
Zero-point vibrational energy (Hartree): 0.136105
Internal energy at 0 K (Hartree): -417.973791
Internal energy at 298.15 K (Hartree): -417.965734
Enthalpy at 298.15 K (Hartree): -417.964789
Free energy at 298.15 K (Hartree): -418.006895
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1668.341863066
Atomization energy at 298.15 K (kcal/mol): -1678.395184755
Atomization enthalpy at 298.15 K (kcal/mol): -1687.877473254
Atomization free energy at 298.15 K (kcal/mol): -1552.614770759