Molecule SMILES: O=C1OCC=C2CNC12
Rotational constants A, B, C (GHz): 2.48306, 1.91731, 1.14565
Dipole moment mu (Debye): 5.0047
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1021.4511
Zero-point vibrational energy (Hartree): 0.125983
Internal energy at 0 K (Hartree): -437.881856
Internal energy at 298.15 K (Hartree): -437.87459
Enthalpy at 298.15 K (Hartree): -437.873646
Free energy at 298.15 K (Hartree): -437.913775
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1622.9227616461
Atomization energy at 298.15 K (kcal/mol): -1632.58389021
Atomization enthalpy at 298.15 K (kcal/mol): -1641.473810213
Atomization free energy at 298.15 K (kcal/mol): -1513.189635307