Molecule SMILES: CC1CC2NC(=O)OC12
Rotational constants A, B, C (GHz): 2.9682, 1.46154, 1.19638
Dipole moment mu (Debye): 4.8475
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1073.515
Zero-point vibrational energy (Hartree): 0.149415
Internal energy at 0 K (Hartree): -439.133681
Internal energy at 298.15 K (Hartree): -439.125853
Enthalpy at 298.15 K (Hartree): -439.124908
Free energy at 298.15 K (Hartree): -439.166504
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1780.6025956571
Atomization energy at 298.15 K (kcal/mol): -1791.6881696511
Atomization enthalpy at 298.15 K (kcal/mol): -1801.7634541551
Atomization free energy at 298.15 K (kcal/mol): -1658.065775682