Molecule SMILES: N=COC1CN2CC1C2
Rotational constants A, B, C (GHz): 4.75602, 0.96054, 0.94145
Dipole moment mu (Debye): 3.2737
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1300.9771
Zero-point vibrational energy (Hartree): 0.161596
Internal energy at 0 K (Hartree): -419.16334
Internal energy at 298.15 K (Hartree): -419.155566
Enthalpy at 298.15 K (Hartree): -419.154622
Free energy at 298.15 K (Hartree): -419.197202
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1786.942946593
Atomization energy at 298.15 K (kcal/mol): -1798.950958817
Atomization enthalpy at 298.15 K (kcal/mol): -1809.619866835
Atomization free energy at 298.15 K (kcal/mol): -1658.320544336