Molecule SMILES: CN=C1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.04762, 1.43783, 1.04388
Dipole moment mu (Debye): 2.33
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1095.8833
Zero-point vibrational energy (Hartree): 0.100267
Internal energy at 0 K (Hartree): -473.83653
Internal energy at 298.15 K (Hartree): -473.828891
Enthalpy at 298.15 K (Hartree): -473.827947
Free energy at 298.15 K (Hartree): -473.869164
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1458.147055863
Atomization energy at 298.15 K (kcal/mol): -1465.796390573
Atomization enthalpy at 298.15 K (kcal/mol): -1473.500318566
Atomization free energy at 298.15 K (kcal/mol): -1361.977536559