Molecule SMILES: COC12CC(C1)C21CN1
Rotational constants A, B, C (GHz): 2.69734, 1.46533, 1.22551
Dipole moment mu (Debye): 2.0715
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1115.4393
Zero-point vibrational energy (Hartree): 0.171057
Internal energy at 0 K (Hartree): -403.056561
Internal energy at 298.15 K (Hartree): -403.048167
Enthalpy at 298.15 K (Hartree): -403.047223
Free energy at 298.15 K (Hartree): -403.089612
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1868.5423344261
Atomization energy at 298.15 K (kcal/mol): -1881.050471323
Atomization enthalpy at 298.15 K (kcal/mol): -1892.312375346
Atomization free energy at 298.15 K (kcal/mol): -1733.0336484031