Molecule SMILES: CC12CC1(N)C(=O)O2
Rotational constants A, B, C (GHz): 2.9556, 2.13555, 1.59611
Dipole moment mu (Debye): 3.5403
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 838.3515
Zero-point vibrational energy (Hartree): 0.118313
Internal energy at 0 K (Hartree): -399.799033
Internal energy at 298.15 K (Hartree): -399.791422
Enthalpy at 298.15 K (Hartree): -399.790478
Free energy at 298.15 K (Hartree): -399.83059
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1474.7986346871
Atomization energy at 298.15 K (kcal/mol): -1483.3540923931
Atomization enthalpy at 298.15 K (kcal/mol): -1491.6516439
Atomization free energy at 298.15 K (kcal/mol): -1373.965468495