Molecule SMILES: OC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 3.23894, 2.18247, 1.66165
Dipole moment mu (Debye): 0.6668
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 794.7257
Zero-point vibrational energy (Hartree): 0.118963
Internal energy at 0 K (Hartree): -399.716807
Internal energy at 298.15 K (Hartree): -399.710007
Enthalpy at 298.15 K (Hartree): -399.709063
Free energy at 298.15 K (Hartree): -399.747688
Heat capacity at 298.15 K (cal/mol K): 26.291
Atomization energy at 0 K (kcal/mol): -1423.2010796531
Atomization energy at 298.15 K (kcal/mol): -1432.265447158
Atomization enthalpy at 298.15 K (kcal/mol): -1440.562998665
Atomization free energy at 298.15 K (kcal/mol): -1321.943717377