Molecule SMILES: O=C1CN2C3CCC2C13
Rotational constants A, B, C (GHz): 4.01012, 1.41796, 1.35046
Dipole moment mu (Debye): 2.5247
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 992.6587
Zero-point vibrational energy (Hartree): 0.151151
Internal energy at 0 K (Hartree): -401.946192
Internal energy at 298.15 K (Hartree): -401.939716
Enthalpy at 298.15 K (Hartree): -401.938772
Free energy at 298.15 K (Hartree): -401.976869
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1799.627413519
Atomization energy at 298.15 K (kcal/mol): -1811.56200719
Atomization enthalpy at 298.15 K (kcal/mol): -1821.637919203
Atomization free energy at 298.15 K (kcal/mol): -1675.999982902