Molecule SMILES: N=COC1CN2CCC12
Rotational constants A, B, C (GHz): 3.89912, 1.01898, 0.9178
Dipole moment mu (Debye): 2.0643
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1310.8639
Zero-point vibrational energy (Hartree): 0.160127
Internal energy at 0 K (Hartree): -419.15125
Internal energy at 298.15 K (Hartree): -419.142938
Enthalpy at 298.15 K (Hartree): -419.141994
Free energy at 298.15 K (Hartree): -419.185703
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1779.356362783
Atomization energy at 298.15 K (kcal/mol): -1791.026775165
Atomization enthalpy at 298.15 K (kcal/mol): -1801.695683183
Atomization free energy at 298.15 K (kcal/mol): -1651.104818345