Molecule SMILES: CC1(O)CC2C3CC1N23
Rotational constants A, B, C (GHz): 2.96597, 1.64089, 1.46933
Dipole moment mu (Debye): 2.9243
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 986.9533
Zero-point vibrational energy (Hartree): 0.172037
Internal energy at 0 K (Hartree): -403.118491
Internal energy at 298.15 K (Hartree): -403.110708
Enthalpy at 298.15 K (Hartree): -403.109764
Free energy at 298.15 K (Hartree): -403.150095
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1907.4039667961
Atomization energy at 298.15 K (kcal/mol): -1920.295511692
Atomization enthalpy at 298.15 K (kcal/mol): -1931.557415715
Atomization free energy at 298.15 K (kcal/mol): -1770.9872752501