Molecule SMILES: NC(=O)N1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.73736, 1.45398, 1.37054
Dipole moment mu (Debye): 3.555
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1013.5657
Zero-point vibrational energy (Hartree): 0.136548
Internal energy at 0 K (Hartree): -455.132403
Internal energy at 298.15 K (Hartree): -455.124046
Enthalpy at 298.15 K (Hartree): -455.123102
Free energy at 298.15 K (Hartree): -455.165576
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1631.196467811
Atomization energy at 298.15 K (kcal/mol): -1641.0609092911
Atomization enthalpy at 298.15 K (kcal/mol): -1650.543825299
Atomization free energy at 298.15 K (kcal/mol): -1515.256649953