Molecule SMILES: CC1CC2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 2.95753, 1.61474, 1.37317
Dipole moment mu (Debye): 4.3846
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 993.7942
Zero-point vibrational energy (Hartree): 0.149193
Internal energy at 0 K (Hartree): -401.946152
Internal energy at 298.15 K (Hartree): -401.93884
Enthalpy at 298.15 K (Hartree): -401.937896
Free energy at 298.15 K (Hartree): -401.977811
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1799.6023131591
Atomization energy at 298.15 K (kcal/mol): -1811.0123093061
Atomization enthalpy at 298.15 K (kcal/mol): -1821.088221319
Atomization free energy at 298.15 K (kcal/mol): -1676.5910963801