Molecule SMILES: NC(=O)CC1OC2CC12
Rotational constants A, B, C (GHz): 4.28304, 0.98944, 0.89583
Dipole moment mu (Debye): 4.1299
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1299.1344
Zero-point vibrational energy (Hartree): 0.147805
Internal energy at 0 K (Hartree): -439.07636
Internal energy at 298.15 K (Hartree): -439.068011
Enthalpy at 298.15 K (Hartree): -439.067067
Free energy at 298.15 K (Hartree): -439.110092
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1744.6331522681
Atomization energy at 298.15 K (kcal/mol): -1755.391794073
Atomization enthalpy at 298.15 K (kcal/mol): -1765.467706086
Atomization free energy at 298.15 K (kcal/mol): -1622.666737974