Molecule SMILES: O=C1OC2C3CN1C23
Rotational constants A, B, C (GHz): 4.50187, 2.42362, 1.98411
Dipole moment mu (Debye): 4.8286
Isotropic polarizability alpha (Bohr^3): 55.87
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 669.1361
Zero-point vibrational energy (Hartree): 0.097732
Internal energy at 0 K (Hartree): -398.575776
Internal energy at 298.15 K (Hartree): -398.570441
Enthalpy at 298.15 K (Hartree): -398.569497
Free energy at 298.15 K (Hartree): -398.605138
Heat capacity at 298.15 K (cal/mol K): 21.273
Atomization energy at 0 K (kcal/mol): -1335.0454777881
Atomization energy at 298.15 K (kcal/mol): -1343.25204049
Atomization enthalpy at 298.15 K (kcal/mol): -1350.363599987
Atomization free energy at 298.15 K (kcal/mol): -1246.205891113