Molecule SMILES: NC1C(=O)OC11CCC1
Rotational constants A, B, C (GHz): 3.05801, 1.30695, 1.08666
Dipole moment mu (Debye): 4.945
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1144.3496
Zero-point vibrational energy (Hartree): 0.148093
Internal energy at 0 K (Hartree): -439.095765
Internal energy at 298.15 K (Hartree): -439.087455
Enthalpy at 298.15 K (Hartree): -439.086511
Free energy at 298.15 K (Hartree): -439.128845
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1756.809964413
Atomization energy at 298.15 K (kcal/mol): -1767.593079069
Atomization enthalpy at 298.15 K (kcal/mol): -1777.668991082
Atomization free energy at 298.15 K (kcal/mol): -1634.434414251