Molecule SMILES: CN=C1OC(C)OC1=O
Rotational constants A, B, C (GHz): 3.20574, 1.29061, 0.97708
Dipole moment mu (Debye): 2.3765
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1201.0553
Zero-point vibrational energy (Hartree): 0.123078
Internal energy at 0 K (Hartree): -475.070953
Internal energy at 298.15 K (Hartree): -475.062244
Enthalpy at 298.15 K (Hartree): -475.061299
Free energy at 298.15 K (Hartree): -475.104919
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1604.906978256
Atomization energy at 298.15 K (kcal/mol): -1613.6619838241
Atomization enthalpy at 298.15 K (kcal/mol): -1622.551276318
Atomization free energy at 298.15 K (kcal/mol): -1496.202339168