Molecule SMILES: NC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 4.19924, 1.74969, 1.42018
Dipole moment mu (Debye): 4.9989
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 865.3374
Zero-point vibrational energy (Hartree): 0.118751
Internal energy at 0 K (Hartree): -399.776494
Internal energy at 298.15 K (Hartree): -399.769149
Enthalpy at 298.15 K (Hartree): -399.768205
Free energy at 298.15 K (Hartree): -399.808707
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1460.655209336
Atomization energy at 298.15 K (kcal/mol): -1469.377584436
Atomization enthalpy at 298.15 K (kcal/mol): -1477.675135943
Atomization free energy at 298.15 K (kcal/mol): -1360.233689048