Molecule SMILES: OC1C2CCOC(=N)C12
Rotational constants A, B, C (GHz): 2.27017, 1.80638, 1.38647
Dipole moment mu (Debye): 3.2098
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 997.8762
Zero-point vibrational energy (Hartree): 0.149773
Internal energy at 0 K (Hartree): -439.081672
Internal energy at 298.15 K (Hartree): -439.073967
Enthalpy at 298.15 K (Hartree): -439.073023
Free energy at 298.15 K (Hartree): -439.113819
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1747.9664800761
Atomization energy at 298.15 K (kcal/mol): -1759.1292376771
Atomization enthalpy at 298.15 K (kcal/mol): -1769.20514969
Atomization free energy at 298.15 K (kcal/mol): -1625.005464017