Molecule SMILES: CN=C1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.26296, 1.07223, 0.91367
Dipole moment mu (Debye): 2.814
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1248.9266
Zero-point vibrational energy (Hartree): 0.124064
Internal energy at 0 K (Hartree): -475.054686
Internal energy at 298.15 K (Hartree): -475.04622
Enthalpy at 298.15 K (Hartree): -475.045276
Free energy at 298.15 K (Hartree): -475.088696
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1594.6992893531
Atomization energy at 298.15 K (kcal/mol): -1603.606779608
Atomization enthalpy at 298.15 K (kcal/mol): -1612.496699611
Atomization free energy at 298.15 K (kcal/mol): -1486.022260661