Molecule SMILES: OCC1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.39333, 1.67536, 1.21118
Dipole moment mu (Debye): 3.4682
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1082.9635
Zero-point vibrational energy (Hartree): 0.172646
Internal energy at 0 K (Hartree): -403.082207
Internal energy at 298.15 K (Hartree): -403.074276
Enthalpy at 298.15 K (Hartree): -403.073332
Free energy at 298.15 K (Hartree): -403.114365
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1884.63543024
Atomization energy at 298.15 K (kcal/mol): -1897.4341038041
Atomization enthalpy at 298.15 K (kcal/mol): -1908.696007827
Atomization free energy at 298.15 K (kcal/mol): -1748.5663786801