Molecule SMILES: CC12CC3C(CN3C1)O2
Rotational constants A, B, C (GHz): 3.13432, 1.73036, 1.6931
Dipole moment mu (Debye): 0.8367
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 926.8323
Zero-point vibrational energy (Hartree): 0.173883
Internal energy at 0 K (Hartree): -403.134796
Internal energy at 298.15 K (Hartree): -403.127974
Enthalpy at 298.15 K (Hartree): -403.12703
Free energy at 298.15 K (Hartree): -403.165412
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1917.6355010411
Atomization energy at 298.15 K (kcal/mol): -1931.1300820861
Atomization enthalpy at 298.15 K (kcal/mol): -1942.391986109
Atomization free energy at 298.15 K (kcal/mol): -1780.5988306031