Molecule SMILES: NC(=O)OC1C2CCC12
Rotational constants A, B, C (GHz): 3.68458, 1.07424, 0.99244
Dipole moment mu (Debye): 2.3315
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1244.4485
Zero-point vibrational energy (Hartree): 0.148232
Internal energy at 0 K (Hartree): -439.096973
Internal energy at 298.15 K (Hartree): -439.088507
Enthalpy at 298.15 K (Hartree): -439.087563
Free energy at 298.15 K (Hartree): -439.131226
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1757.567995285
Atomization energy at 298.15 K (kcal/mol): -1768.253218537
Atomization enthalpy at 298.15 K (kcal/mol): -1778.32913055
Atomization free energy at 298.15 K (kcal/mol): -1635.92851318