Molecule SMILES: CC12CN3CC3C1(C)O2
Rotational constants A, B, C (GHz): 2.44235, 1.81676, 1.35734
Dipole moment mu (Debye): 2.6281
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1032.5193
Zero-point vibrational energy (Hartree): 0.170409
Internal energy at 0 K (Hartree): -403.124483
Internal energy at 298.15 K (Hartree): -403.116091
Enthalpy at 298.15 K (Hartree): -403.115147
Free energy at 298.15 K (Hartree): -403.156829
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1911.164000724
Atomization energy at 298.15 K (kcal/mol): -1923.673392639
Atomization enthalpy at 298.15 K (kcal/mol): -1934.935296662
Atomization free energy at 298.15 K (kcal/mol): -1775.2129208561