Molecule SMILES: NC(=O)OC12CC1CC2
Rotational constants A, B, C (GHz): 4.0066, 1.05789, 1.02093
Dipole moment mu (Debye): 2.4832
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1232.0451
Zero-point vibrational energy (Hartree): 0.147653
Internal energy at 0 K (Hartree): -439.098708
Internal energy at 298.15 K (Hartree): -439.090174
Enthalpy at 298.15 K (Hartree): -439.08923
Free energy at 298.15 K (Hartree): -439.13242
Heat capacity at 298.15 K (cal/mol K): 32.238
Atomization energy at 0 K (kcal/mol): -1758.6567234
Atomization energy at 298.15 K (kcal/mol): -1769.29927604
Atomization enthalpy at 298.15 K (kcal/mol): -1779.375188053
Atomization free energy at 298.15 K (kcal/mol): -1636.677758926