Molecule SMILES: COC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.48129, 1.42307, 1.41933
Dipole moment mu (Debye): 1.4047
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 934.7266
Zero-point vibrational energy (Hartree): 0.14243
Internal energy at 0 K (Hartree): -363.743162
Internal energy at 298.15 K (Hartree): -363.736274
Enthalpy at 298.15 K (Hartree): -363.73533
Free energy at 298.15 K (Hartree): -363.774422
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1576.072312197
Atomization energy at 298.15 K (kcal/mol): -1586.859191907
Atomization enthalpy at 298.15 K (kcal/mol): -1596.342735424
Atomization free energy at 298.15 K (kcal/mol): -1461.937837732