Molecule SMILES: CC1(CCCC1)C=O
Rotational constants A, B, C (GHz): 3.16606, 1.59321, 1.49632
Dipole moment mu (Debye): 2.7968
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 975.7123
Zero-point vibrational energy (Hartree): 0.177012
Internal energy at 0 K (Hartree): -349.036161
Internal energy at 298.15 K (Hartree): -349.0276
Enthalpy at 298.15 K (Hartree): -349.026656
Free energy at 298.15 K (Hartree): -349.069507
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1908.193373118
Atomization energy at 298.15 K (kcal/mol): -1920.5967160121
Atomization enthalpy at 298.15 K (kcal/mol): -1931.859247544
Atomization free energy at 298.15 K (kcal/mol): -1775.619546688