Molecule SMILES: COC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.44234, 1.56111, 1.13183
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1117.6449
Zero-point vibrational energy (Hartree): 0.146397
Internal energy at 0 K (Hartree): -438.991124
Internal energy at 298.15 K (Hartree): -438.982716
Enthalpy at 298.15 K (Hartree): -438.981771
Free energy at 298.15 K (Hartree): -439.024489
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1691.1467951441
Atomization energy at 298.15 K (kcal/mol): -1701.868413918
Atomization enthalpy at 298.15 K (kcal/mol): -1711.943698422
Atomization free energy at 298.15 K (kcal/mol): -1568.9500850471