Molecule SMILES: CC1(C)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.60828, 2.19603, 1.81871
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 860.0229
Zero-point vibrational energy (Hartree): 0.164085
Internal energy at 0 K (Hartree): -365.019369
Internal energy at 298.15 K (Hartree): -365.010976
Enthalpy at 298.15 K (Hartree): -365.010031
Free energy at 298.15 K (Hartree): -365.051401
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1749.052070646
Atomization energy at 298.15 K (kcal/mol): -1760.6716547991
Atomization enthalpy at 298.15 K (kcal/mol): -1771.340562817
Atomization free energy at 298.15 K (kcal/mol): -1622.031071357