Molecule SMILES: CC12C3CCC1C(=O)N23
Rotational constants A, B, C (GHz): 2.28055, 1.92507, 1.48558
Dipole moment mu (Debye): 4.5221
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 973.5422
Zero-point vibrational energy (Hartree): 0.148841
Internal energy at 0 K (Hartree): -401.953545
Internal energy at 298.15 K (Hartree): -401.945969
Enthalpy at 298.15 K (Hartree): -401.945025
Free energy at 298.15 K (Hartree): -401.985396
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1804.2414871961
Atomization energy at 298.15 K (kcal/mol): -1815.4858209671
Atomization enthalpy at 298.15 K (kcal/mol): -1825.56173298
Atomization free energy at 298.15 K (kcal/mol): -1681.3507521451