Molecule SMILES: CC12CCC1(N)C(=O)O2
Rotational constants A, B, C (GHz): 2.17348, 1.66771, 1.48472
Dipole moment mu (Debye): 3.4496
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1016.601
Zero-point vibrational energy (Hartree): 0.147119
Internal energy at 0 K (Hartree): -439.103295
Internal energy at 298.15 K (Hartree): -439.094535
Enthalpy at 298.15 K (Hartree): -439.09359
Free energy at 298.15 K (Hartree): -439.136434
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1761.5351071831
Atomization energy at 298.15 K (kcal/mol): -1772.0358427891
Atomization enthalpy at 298.15 K (kcal/mol): -1782.1111272931
Atomization free energy at 298.15 K (kcal/mol): -1639.1965800521