Molecule SMILES: OC1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 3.12343, 2.36233, 1.63308
Dipole moment mu (Debye): 2.5346
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 789.4968
Zero-point vibrational energy (Hartree): 0.119684
Internal energy at 0 K (Hartree): -399.776967
Internal energy at 298.15 K (Hartree): -399.77021
Enthalpy at 298.15 K (Hartree): -399.769266
Free energy at 298.15 K (Hartree): -399.807971
Heat capacity at 298.15 K (cal/mol K): 25.983
Atomization energy at 0 K (kcal/mol): -1460.9520210931
Atomization energy at 298.15 K (kcal/mol): -1470.043371485
Atomization enthalpy at 298.15 K (kcal/mol): -1478.340922992
Atomization free energy at 298.15 K (kcal/mol): -1359.771842424