Molecule SMILES: OC1C2CC3(CN3)C12O
Rotational constants A, B, C (GHz): 2.26957, 1.68201, 1.42805
Dipole moment mu (Debye): 1.0878
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1005.9711
Zero-point vibrational energy (Hartree): 0.146987
Internal energy at 0 K (Hartree): -439.012458
Internal energy at 298.15 K (Hartree): -439.003933
Enthalpy at 298.15 K (Hartree): -439.002989
Free energy at 298.15 K (Hartree): -439.045195
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1704.5340721501
Atomization energy at 298.15 K (kcal/mol): -1715.1822723711
Atomization enthalpy at 298.15 K (kcal/mol): -1725.258184384
Atomization free energy at 298.15 K (kcal/mol): -1581.943286401