Molecule SMILES: NC(=O)C1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.07132, 1.5046, 1.46268
Dipole moment mu (Debye): 4.3234
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 953.9938
Zero-point vibrational energy (Hartree): 0.123891
Internal energy at 0 K (Hartree): -437.827113
Internal energy at 298.15 K (Hartree): -437.819532
Enthalpy at 298.15 K (Hartree): -437.818588
Free energy at 298.15 K (Hartree): -437.859269
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1588.571036459
Atomization energy at 298.15 K (kcal/mol): -1598.0344996881
Atomization enthalpy at 298.15 K (kcal/mol): -1606.924419691
Atomization free energy at 298.15 K (kcal/mol): -1478.986629753