Molecule SMILES: CC1CC2C1C(=O)N2C
Rotational constants A, B, C (GHz): 2.39498, 1.58163, 1.22883
Dipole moment mu (Debye): 3.5659
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1114.2741
Zero-point vibrational energy (Hartree): 0.171044
Internal energy at 0 K (Hartree): -403.163093
Internal energy at 298.15 K (Hartree): -403.154167
Enthalpy at 298.15 K (Hartree): -403.153223
Free energy at 298.15 K (Hartree): -403.196841
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1935.3921232141
Atomization energy at 298.15 K (kcal/mol): -1947.5664253231
Atomization enthalpy at 298.15 K (kcal/mol): -1958.828329346
Atomization free energy at 298.15 K (kcal/mol): -1800.3208109641