Molecule SMILES: COC1(C)CC2(CN2)C1
Rotational constants A, B, C (GHz): 3.58375, 1.02204, 0.95859
Dipole moment mu (Debye): 2.5106
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1345.6976
Zero-point vibrational energy (Hartree): 0.192638
Internal energy at 0 K (Hartree): -404.30381
Internal energy at 298.15 K (Hartree): -404.294272
Enthalpy at 298.15 K (Hartree): -404.293328
Free energy at 298.15 K (Hartree): -404.33793
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -2023.3506872531
Atomization energy at 298.15 K (kcal/mol): -2036.9180593421
Atomization enthalpy at 298.15 K (kcal/mol): -2049.365955375
Atomization free energy at 298.15 K (kcal/mol): -1875.141846579