Molecule SMILES: CC1(C)CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.17245, 1.28056, 1.24561
Dipole moment mu (Debye): 3.8175
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1120.8916
Zero-point vibrational energy (Hartree): 0.170513
Internal energy at 0 K (Hartree): -403.148063
Internal energy at 298.15 K (Hartree): -403.139503
Enthalpy at 298.15 K (Hartree): -403.138558
Free energy at 298.15 K (Hartree): -403.180967
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1925.960662944
Atomization energy at 298.15 K (kcal/mol): -1938.3646333471
Atomization enthalpy at 298.15 K (kcal/mol): -1949.625909861
Atomization free energy at 298.15 K (kcal/mol): -1790.359733098