Molecule SMILES: O=C1NCC2OC2CN1
Rotational constants A, B, C (GHz): 3.38987, 1.36952, 1.05563
Dipole moment mu (Debye): 2.0817
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1093.9752
Zero-point vibrational energy (Hartree): 0.13889
Internal energy at 0 K (Hartree): -455.160913
Internal energy at 298.15 K (Hartree): -455.153183
Enthalpy at 298.15 K (Hartree): -455.152238
Free energy at 298.15 K (Hartree): -455.193273
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1649.086749401
Atomization energy at 298.15 K (kcal/mol): -1659.344639024
Atomization enthalpy at 298.15 K (kcal/mol): -1668.826927523
Atomization free energy at 298.15 K (kcal/mol): -1532.636766726