Molecule SMILES: CC12CC3(O)CCN1C23
Rotational constants A, B, C (GHz): 2.70761, 1.6923, 1.3026
Dipole moment mu (Debye): 2.0119
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1043.8349
Zero-point vibrational energy (Hartree): 0.171428
Internal energy at 0 K (Hartree): -403.120515
Internal energy at 298.15 K (Hartree): -403.112467
Enthalpy at 298.15 K (Hartree): -403.111523
Free energy at 298.15 K (Hartree): -403.152378
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1908.6740450121
Atomization energy at 298.15 K (kcal/mol): -1921.399300023
Atomization enthalpy at 298.15 K (kcal/mol): -1932.661204046
Atomization free energy at 298.15 K (kcal/mol): -1772.419878297