Molecule SMILES: CC1C2N1CC2(C)O
Rotational constants A, B, C (GHz): 3.49871, 1.85362, 1.55792
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 905.3061
Zero-point vibrational energy (Hartree): 0.164474
Internal energy at 0 K (Hartree): -365.01817
Internal energy at 298.15 K (Hartree): -365.009955
Enthalpy at 298.15 K (Hartree): -365.009011
Free energy at 298.15 K (Hartree): -365.049964
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1748.299687355
Atomization energy at 298.15 K (kcal/mol): -1760.03096811
Atomization enthalpy at 298.15 K (kcal/mol): -1770.700503637
Atomization free energy at 298.15 K (kcal/mol): -1621.129340924