Molecule SMILES: CC12CC1(N)C(=O)OC2
Rotational constants A, B, C (GHz): 2.49729, 1.71823, 1.24053
Dipole moment mu (Debye): 3.406
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1041.1864
Zero-point vibrational energy (Hartree): 0.148289
Internal energy at 0 K (Hartree): -439.120023
Internal energy at 298.15 K (Hartree): -439.111505
Enthalpy at 298.15 K (Hartree): -439.11056
Free energy at 298.15 K (Hartree): -439.152733
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1772.032077735
Atomization energy at 298.15 K (kcal/mol): -1782.6846705191
Atomization enthalpy at 298.15 K (kcal/mol): -1792.7599550231
Atomization free energy at 298.15 K (kcal/mol): -1649.424349243