Molecule SMILES: CC12C3C=CN1C(=O)C23
Rotational constants A, B, C (GHz): 2.54245, 1.96705, 1.54674
Dipole moment mu (Debye): 4.062
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 910.7556
Zero-point vibrational energy (Hartree): 0.124636
Internal energy at 0 K (Hartree): -400.730552
Internal energy at 298.15 K (Hartree): -400.723441
Enthalpy at 298.15 K (Hartree): -400.722497
Free energy at 298.15 K (Hartree): -400.761819
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1664.653992673
Atomization energy at 298.15 K (kcal/mol): -1674.413012641
Atomization enthalpy at 298.15 K (kcal/mol): -1683.302932644
Atomization free energy at 298.15 K (kcal/mol): -1554.7677541381