Molecule SMILES: COCCOC(=O)CN
Rotational constants A, B, C (GHz): 4.31131, 0.62362, 0.57155
Dipole moment mu (Debye): 2.6721
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1969.684
Zero-point vibrational energy (Hartree): 0.168616
Internal energy at 0 K (Hartree): -477.433961
Internal energy at 298.15 K (Hartree): -477.422926
Enthalpy at 298.15 K (Hartree): -477.421982
Free energy at 298.15 K (Hartree): -477.472776
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1832.0125255001
Atomization energy at 298.15 K (kcal/mol): -1842.86215611
Atomization enthalpy at 298.15 K (kcal/mol): -1854.124060133
Atomization free energy at 298.15 K (kcal/mol): -1699.608754009