Molecule SMILES: COC(=O)c1cocn1
Rotational constants A, B, C (GHz): 4.77636, 1.05359, 0.8679
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1253.1973
Zero-point vibrational energy (Hartree): 0.101424
Internal energy at 0 K (Hartree): -473.880292
Internal energy at 298.15 K (Hartree): -473.872375
Enthalpy at 298.15 K (Hartree): -473.871431
Free energy at 298.15 K (Hartree): -473.913708
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -1485.6081047211
Atomization energy at 298.15 K (kcal/mol): -1493.082991929
Atomization enthalpy at 298.15 K (kcal/mol): -1500.786919922
Atomization free energy at 298.15 K (kcal/mol): -1389.929297455