Molecule SMILES: O=CC1N2CC2C11CC1
Rotational constants A, B, C (GHz): 2.58274, 1.58797, 1.21103
Dipole moment mu (Debye): 3.274
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1063.5686
Zero-point vibrational energy (Hartree): 0.146797
Internal energy at 0 K (Hartree): -401.88468
Internal energy at 298.15 K (Hartree): -401.876681
Enthalpy at 298.15 K (Hartree): -401.875737
Free energy at 298.15 K (Hartree): -401.917322
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1761.028079911
Atomization energy at 298.15 K (kcal/mol): -1772.0069773751
Atomization enthalpy at 298.15 K (kcal/mol): -1782.082889388
Atomization free energy at 298.15 K (kcal/mol): -1638.633704479