Molecule SMILES: CC1CC2(O)CN3C1C23
Rotational constants A, B, C (GHz): 2.81389, 1.61952, 1.35898
Dipole moment mu (Debye): 2.4777
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1026.5719
Zero-point vibrational energy (Hartree): 0.171931
Internal energy at 0 K (Hartree): -403.10978
Internal energy at 298.15 K (Hartree): -403.101834
Enthalpy at 298.15 K (Hartree): -403.10089
Free energy at 298.15 K (Hartree): -403.141634
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1901.9377358971
Atomization energy at 298.15 K (kcal/mol): -1914.726996826
Atomization enthalpy at 298.15 K (kcal/mol): -1925.988900849
Atomization free energy at 298.15 K (kcal/mol): -1765.677921601