Molecule SMILES: CC1(CO)CC11CCC1
Rotational constants A, B, C (GHz): 3.14185, 1.06707, 0.94018
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1362.3149
Zero-point vibrational energy (Hartree): 0.204517
Internal energy at 0 K (Hartree): -388.264619
Internal energy at 298.15 K (Hartree): -388.254636
Enthalpy at 298.15 K (Hartree): -388.253691
Free energy at 298.15 K (Hartree): -388.299371
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -2147.362153378
Atomization energy at 298.15 K (kcal/mol): -2161.539464215
Atomization enthalpy at 298.15 K (kcal/mol): -2174.579728744
Atomization free energy at 298.15 K (kcal/mol): -1993.172524425