Molecule SMILES: O=CC1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.72623, 1.60665, 1.31321
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1020.9473
Zero-point vibrational energy (Hartree): 0.147695
Internal energy at 0 K (Hartree): -401.893909
Internal energy at 298.15 K (Hartree): -401.885967
Enthalpy at 298.15 K (Hartree): -401.885022
Free energy at 298.15 K (Hartree): -401.926647
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1766.8193604721
Atomization energy at 298.15 K (kcal/mol): -1777.8340259491
Atomization enthalpy at 298.15 K (kcal/mol): -1787.909310453
Atomization free energy at 298.15 K (kcal/mol): -1644.4852259041