Molecule SMILES: O=C1CN=C2OCOC12
Rotational constants A, B, C (GHz): 3.17005, 1.67517, 1.15396
Dipole moment mu (Debye): 2.4529
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 982.7791
Zero-point vibrational energy (Hartree): 0.102204
Internal energy at 0 K (Hartree): -473.829901
Internal energy at 298.15 K (Hartree): -473.823088
Enthalpy at 298.15 K (Hartree): -473.822143
Free energy at 298.15 K (Hartree): -473.861436
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1453.9872987021
Atomization energy at 298.15 K (kcal/mol): -1462.154955846
Atomization enthalpy at 298.15 K (kcal/mol): -1469.85825633
Atomization free energy at 298.15 K (kcal/mol): -1357.1281470071