Molecule SMILES: COC1C2C3CN2C13C
Rotational constants A, B, C (GHz): 3.18463, 1.35698, 1.12271
Dipole moment mu (Debye): 1.2234
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1162.6079
Zero-point vibrational energy (Hartree): 0.169872
Internal energy at 0 K (Hartree): -403.042508
Internal energy at 298.15 K (Hartree): -403.033945
Enthalpy at 298.15 K (Hartree): -403.033
Free energy at 298.15 K (Hartree): -403.075702
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1859.7239504491
Atomization energy at 298.15 K (kcal/mol): -1872.1260383251
Atomization enthalpy at 298.15 K (kcal/mol): -1883.387314839
Atomization free energy at 298.15 K (kcal/mol): -1724.3049982131