Molecule SMILES: COC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 4.00677, 1.11725, 0.97091
Dipole moment mu (Debye): 2.4606
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1245.8545
Zero-point vibrational energy (Hartree): 0.147597
Internal energy at 0 K (Hartree): -439.081457
Internal energy at 298.15 K (Hartree): -439.072782
Enthalpy at 298.15 K (Hartree): -439.071838
Free energy at 298.15 K (Hartree): -439.115628
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1747.831565641
Atomization energy at 298.15 K (kcal/mol): -1758.385639512
Atomization enthalpy at 298.15 K (kcal/mol): -1768.461551525
Atomization free energy at 298.15 K (kcal/mol): -1626.1406277981