Molecule SMILES: CC1C2CC11N=COC21
Rotational constants A, B, C (GHz): 3.04209, 1.66421, 1.4853
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 958.6537
Zero-point vibrational energy (Hartree): 0.149554
Internal energy at 0 K (Hartree): -401.872664
Internal energy at 298.15 K (Hartree): -401.865756
Enthalpy at 298.15 K (Hartree): -401.864812
Free energy at 298.15 K (Hartree): -401.903628
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1753.487931767
Atomization energy at 298.15 K (kcal/mol): -1765.15144155
Atomization enthalpy at 298.15 K (kcal/mol): -1775.227353563
Atomization free energy at 298.15 K (kcal/mol): -1630.0405962331