Molecule SMILES: O=C1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.9337, 2.13744, 1.48391
Dipole moment mu (Debye): 2.404
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 787.9819
Zero-point vibrational energy (Hartree): 0.096388
Internal energy at 0 K (Hartree): -398.58125
Internal energy at 298.15 K (Hartree): -398.575094
Enthalpy at 298.15 K (Hartree): -398.57415
Free energy at 298.15 K (Hartree): -398.611691
Heat capacity at 298.15 K (cal/mol K): 23.132
Atomization energy at 0 K (kcal/mol): -1338.480462054
Atomization energy at 298.15 K (kcal/mol): -1346.171839867
Atomization enthalpy at 298.15 K (kcal/mol): -1353.283399364
Atomization free energy at 298.15 K (kcal/mol): -1250.31795759