Molecule SMILES: O=CN1C2CCC12
Rotational constants A, B, C (GHz): 8.09508, 1.84459, 1.65585
Dipole moment mu (Debye): 3.6388
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 744.8654
Zero-point vibrational energy (Hartree): 0.113838
Internal energy at 0 K (Hartree): -324.547564
Internal energy at 298.15 K (Hartree): -324.541368
Enthalpy at 298.15 K (Hartree): -324.540424
Free energy at 298.15 K (Hartree): -324.577691
Heat capacity at 298.15 K (cal/mol K): 22.666
Atomization energy at 0 K (kcal/mol): -1357.523477677
Atomization energy at 298.15 K (kcal/mol): -1366.078307874
Atomization enthalpy at 298.15 K (kcal/mol): -1373.783490885
Atomization free energy at 298.15 K (kcal/mol): -1265.176115692