Molecule SMILES: O=C1NC23COC2CC13
Rotational constants A, B, C (GHz): 3.95504, 1.42256, 1.1945
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1004.5787
Zero-point vibrational energy (Hartree): 0.125702
Internal energy at 0 K (Hartree): -437.8573
Internal energy at 298.15 K (Hartree): -437.850435
Enthalpy at 298.15 K (Hartree): -437.849491
Free energy at 298.15 K (Hartree): -437.888548
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1607.513650642
Atomization energy at 298.15 K (kcal/mol): -1617.4264103151
Atomization enthalpy at 298.15 K (kcal/mol): -1626.316330318
Atomization free energy at 298.15 K (kcal/mol): -1497.359465764