Molecule SMILES: NC(=O)C1COC2CC12
Rotational constants A, B, C (GHz): 3.27046, 1.23551, 1.16037
Dipole moment mu (Debye): 4.0529
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1116.2224
Zero-point vibrational energy (Hartree): 0.148835
Internal energy at 0 K (Hartree): -439.104416
Internal energy at 298.15 K (Hartree): -439.096075
Enthalpy at 298.15 K (Hartree): -439.095131
Free energy at 298.15 K (Hartree): -439.137926
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1762.238544772
Atomization energy at 298.15 K (kcal/mol): -1773.002206649
Atomization enthalpy at 298.15 K (kcal/mol): -1783.078118662
Atomization free energy at 298.15 K (kcal/mol): -1640.13282348