Molecule SMILES: CCC12C(O)C3C1CN23
Rotational constants A, B, C (GHz): 2.15299, 1.81868, 1.22625
Dipole moment mu (Debye): 1.1679
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1094.788
Zero-point vibrational energy (Hartree): 0.170474
Internal energy at 0 K (Hartree): -403.050997
Internal energy at 298.15 K (Hartree): -403.042513
Enthalpy at 298.15 K (Hartree): -403.041569
Free energy at 298.15 K (Hartree): -403.083964
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1865.0508743501
Atomization energy at 298.15 K (kcal/mol): -1877.502535437
Atomization enthalpy at 298.15 K (kcal/mol): -1888.76443946
Atomization free energy at 298.15 K (kcal/mol): -1729.489477571