Molecule SMILES: CC1=C(C)C(=O)C2CC12
Rotational constants A, B, C (GHz): 2.10507, 1.89617, 1.09341
Dipole moment mu (Debye): 3.755
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1134.3671
Zero-point vibrational energy (Hartree): 0.158658
Internal energy at 0 K (Hartree): -385.930135
Internal energy at 298.15 K (Hartree): -385.92125
Enthalpy at 298.15 K (Hartree): -385.920306
Free energy at 298.15 K (Hartree): -385.964015
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1938.1556728501
Atomization energy at 298.15 K (kcal/mol): -1949.4677775931
Atomization enthalpy at 298.15 K (kcal/mol): -1960.136685611
Atomization free energy at 298.15 K (kcal/mol): -1810.1607795931